SDF/Mol File of 2,3-Dihydro-4-phenylazete (C9H9N)
Identification of 2,3-Dihydro-4-phenylazete Chemical Compound
Chemical Formula | C9H9N |
---|---|
Molecular Weight | 131.17446 g/mol |
IUPAC Name | 4-phenyl-2,3-dihydroazete |
SMILES String | C1CC(=N1)c2ccccc2 |
InChI | InChI=1S/C9H9N/c1-2-4-8(5-3-1)9-6-7-10-9/h1-5H,6-7H2 |
InChIKey | HDSHTONAWOGQQH-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,3-Dihydro-4-phenylazete is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2,3-Dihydro-4-phenylazete molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 2,3-Dihydro-4-phenylazete Molecule
-
Chemical structure of 2,3-Dihydro-4-phenylazete
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,3-Dihydro-4-phenylazete is available in chemical structure page of 2,3-Dihydro-4-phenylazete, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 2,3-Dihydro-4-phenylazete
The molecular weight of 2,3-Dihydro-4-phenylazete is available in molecular weight page of 2,3-Dihydro-4-phenylazete, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 2,3-Dihydro-4-phenylazete
The chemical formula of 2,3-Dihydro-4-phenylazete is given in chemical formula page of 2,3-Dihydro-4-phenylazete, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 2,3-Dihydro-4-phenylazete
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,3-Dihydro-4-phenylazete is:
InChI=1S/C9H9N/c1-2-4-8(5-3-1)9-6-7-10-9/h1-5H,6-7H2
It can provide a standard way to encode the molecular information of 2,3-Dihydro-4-phenylazete to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2,3-Dihydro-4-phenylazete is:
InChIKey=HDSHTONAWOGQQH-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,3-Dihydro-4-phenylazete, but it needs to be linked to the full InChI to get back to the original structure of the 2,3-Dihydro-4-phenylazete since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 2,3-Dihydro-4-phenylazete
The 2,3-Dihydro-4-phenylazete compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,3-Dihydro-4-phenylazete including the registry numbers are listed below, if available:
- 4-Phenyl-2,3-dihydroazete #
- 2-Phenyl-1-azetine
- 4-Phenylazetine
- 2-Phenylazetine
- 33720-74-0
- 1-Azetine, 2-phenyl-
- 2,3-Dihydro-4-phenylazete
- Azete, 2,3-dihydro-4-phenyl-
2,3-Dihydro-4-phenylazete Identification Summary Frequently Asked Questions (FAQs)
What’s the 2,3-Dihydro-4-phenylazete formula? |
---|
C9H9N |
How many atoms and what elements are included in the 2,3-Dihydro-4-phenylazete molecule? |
19 atom(s) - 9 Hydrogen atom(s), 9 Carbon atom(s), and 1 Nitrogen atom(s) |
How many chemical bonds and what kind of bonds are in the 2,3-Dihydro-4-phenylazete structure? |
20 bond(s) - 11 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 four-membered ring(s), 1 six-membered ring(s), and 1 imine(s) (aromatic) |
What’s the 2,3-Dihydro-4-phenylazete’s molar mass? |
131.17446 g/mol |
What’s the SMILES structure of 2,3-Dihydro-4-phenylazete? |
C1CC(=N1)c2ccccc2 |
What’s the InChI code of 2,3-Dihydro-4-phenylazete? |
InChI=1S/C9H9N/c1-2-4-8(5-3-1)9-6-7-10-9/h1-5H,6-7H2 |
What’s the InChIKey format of 2,3-Dihydro-4-phenylazete? |
HDSHTONAWOGQQH-UHFFFAOYSA-N |
12
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).