SDF/Mol File of Pipobroman (C10H16Br2N2O2)
Identification of Pipobroman Chemical Compound
Chemical Formula | C10H16Br2N2O2 |
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Molecular Weight | 356.05424 g/mol |
IUPAC Name | 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one |
SMILES String | BrCCC(=O)N1CCN(CC1)C(=O)CCBr |
InChI | InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 |
InChIKey | NJBFOOCLYDNZJN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of pipobroman 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 pipobroman 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Pipobroman Molecule
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Chemical structure of pipobroman
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of pipobroman is available in chemical structure page of pipobroman, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of pipobroman
The molecular weight of pipobroman is available in molecular weight page of pipobroman, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of pipobroman
The chemical formula of pipobroman is given in chemical formula page of pipobroman, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of pipobroman
An alternative way of expressing structural information in text format is InChI. The full standard InChI of pipobroman is:
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
It can provide a standard way to encode the molecular information of pipobroman 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 pipobroman is:
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for pipobroman, but it needs to be linked to the full InChI to get back to the original structure of the pipobroman since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of pipobroman
The pipobroman compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of pipobroman including the registry numbers are listed below, if available:
- Vercytereg
- 3B1-006101
- SR-05000001858-2
- AB00052352-02
- 4CH-024671
- Piperazine,4-bis(3-bromo-1-oxopropyl)-
- 1,4-Bis(3-bromopropanoyl)piperazine #
- Piperazine,4-bis(3-bromopropionyl)-
- MFCD00866372
- CCG-39748
- 7981AB
- 1,4-di(3-bromopropionyl)piperazine
- Pharmakon1600-01503393
- GTPL7271
- 6Q99RDT97R
- Vercite, Vercyte
- Vercite
- CAS-54-91-1
- D00467
- 1, 4-Bis(3-bromopropionyl)piperazine
- HMS2093E11
- HMS1922C10
- HMS502H21
- SPECTRUM1503393
- Pipobroman (JAN/USAN/INN)
- VERCYTE (TN)
- N,N'-Bis(3-bromopropionyl)piperazine
- 1,4-Bis(3-bromopropanoyl)piperazine
- Pipobroman [USAN:INN]
- N,N-Bis-(3-bromopropionyl)-piperazine
- C10H16Br2N2O2
- Piperazine, 1,4-bis(3-bromopropionyl)-
- A 1803
- Pipobromanum [INN-Latin]
- 1,4-Bis(3-bromopropionyl)piperazine
- A-8103
- Piperazine, 1,4-bis(3-bromo-1-oxopropyl)-
- Pipobromanum
- 1,1'-(Piperazine-1,4-diyl)bis(3-bromopropan-1-one)
- 54-91-1
- Amedel
- pipobroman
- Vercyte
Pipobroman Identification Summary Frequently Asked Questions (FAQs)
What’s the pipobroman formula? |
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C10H16Br2N2O2 |
How many atoms and what elements are included in the pipobroman molecule? |
32 atom(s) - 16 Hydrogen atom(s), 10 Carbon atom(s), 2 Nitrogen atom(s), 2 Oxygen atom(s), and 2 Bromine atom(s) |
How many chemical bonds and what kind of bonds are in the pipobroman structure? |
32 bond(s) - 16 non-H bond(s), 2 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 1 six-membered ring(s), and 2 tertiary amide(s) (aliphatic) |
What’s the pipobroman’s molar mass? |
356.05424 g/mol |
What’s the SMILES structure of pipobroman? |
BrCCC(=O)N1CCN(CC1)C(=O)CCBr |
What’s the InChI code of pipobroman? |
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 |
What’s the InChIKey format of pipobroman? |
NJBFOOCLYDNZJN-UHFFFAOYSA-N |
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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).