Home Structure Homarine

Structure of Homarine (C7H7NO2)

Identification of Homarine Chemical Compound

2D chemical structure image of Homarine
Chemical Formula C7H7NO2
Molecular Weight 137.13598 g/mol
IUPAC Name 1-methylpyridin-1-ium-2-carboxylate
SMILES String C[n+]1ccccc1C([O-])=O
InChI InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
InChIKey BRTLKRNVNFIOPJ-UHFFFAOYSA-N

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Homarine molecule contains a total of 17 bond(s). There are 10 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 positively charged N and 1 Pyridine(s).
Images of the chemical structure of Homarine are given below:

2D chemical structure image of Homarine
2-dimensional (2D) chemical structure image of Homarine
3D chemical structure image of Homarine
3-dimensional (3D) chemical structure image of Homarine

The 2D chemical structure image of Homarine is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Homarine are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Homarine is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Homarine.


An Interactive 3-dimensional (3D) Visualization of Homarine

For a better understanding of the chemical structure, an interactive 3D visualization of Homarine is provided here.

The Homarine molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Homarine molecule can be increased or decreased by scrolling the mouse wheel.

The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Homarine can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to a image file.


Additional Information for Identifying Homarine Molecule

  • SMILES (Simplified Molecular-Input Line-Entry System) string of Homarine

    The SMILES string of Homarine is C[n+]1ccccc1C([O-])=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Homarine.

  • Structure Data File (SDF/MOL File) of Homarine

    The structure data file (SDF/MOL File) of Homarine is available for download in the SDF page of Homarine, which provides the information about the atoms, bonds, connectivity and coordinates of Homarine. The Homarine structure data file can be imported to most of the cheminformatics software systems and applications.

  • Chemical formula of Homarine

    The molecular formula of Homarine is available in chemical formula page of Homarine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • Molecular weight of Homarine

    The molecular weight of Homarine is available in molecular weight page of Homarine, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

  • Other names (synonyms) or registry numbers of Homarine

    The Homarine compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Homarine including the various registry numbers, if available:

    • Homarine
    • 445-30-7
    • 2-Carboxy-1-methylpyridinium Inner Salt
    • n-methylpicolinic acid
    • 2-Pyridinecarboxylic Acid Methoinner Salt
    • 2-Pyridinecarboxylic Acid N-Methylbetaine
    • Picolinic acid N-methylbetaine
    • Betaine homarine
    • KQ3VHX1490
    • 1-Methyl-2-pyridinecarboxylic acid
    • 1-methylpyridin-1-ium-2-carboxylate
    • AR-1K7794

Homarine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Homarine?
C7H7NO2
How many atoms and what are the elements included the Homarine molecule?
17 atom(s) - 7 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s) and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Homarine structure?
17 bond(s) - 10 non-H bond(s), 7 multiple bond(s), 1 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 positively charged N and 1 Pyridine(s)
What’s the Homarine’s molecular weight?
137.13598 g/mol
What’s the SMILES code of Homarine?
C[n+]1ccccc1C([O-])=O
What’s the InChI string of Homarine?
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
What’s the InChIKey code of Homarine?
BRTLKRNVNFIOPJ-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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