3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile

C11H9N4+ — CID 12791969

IUPAC3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile
SMILESC[n+]1cn(C(=C=N)C#N)c2ccccc21
InChIInChI=1S/C11H9N4/c1-14-8-15(9(6-12)7-13)11-5-3-2-4-10(11)14/h2-5,8,12H,1H3/q+1
InChIKeyRBYJVOLNFPKEMJ-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.08
Rot. Bonds1

About 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile

3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile (PubChem CID 12791969) has the molecular formula C11H9N4+ and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile
PubChem CID12791969
Molecular FormulaC11H9N4+
Molecular Weight197.22 g/mol
Exact Mass197.08
IUPAC Name3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile
SMILESC[n+]1cn(C(=C=N)C#N)c2ccccc21
InChIInChI=1S/C11H9N4/c1-14-8-15(9(6-12)7-13)11-5-3-2-4-10(11)14/h2-5,8,12H,1H3/q+1
InChIKeyRBYJVOLNFPKEMJ-UHFFFAOYSA-N
XLogP1.08
TPSA56.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile?
The IUPAC name of 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile (CID 12791969) is 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile.
What is the SMILES notation for 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile?
The canonical SMILES for 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile is C[n+]1cn(C(=C=N)C#N)c2ccccc21.
What is the InChIKey of 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile?
The InChIKey is RBYJVOLNFPKEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N4/c1-14-8-15(9(6-12)7-13)11-5-3-2-4-10(11)14/h2-5,8,12H,1H3/q+1.
What are the key properties of 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile?
3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile has a molecular weight of 197.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-(3-methylbenzimidazol-3-ium-1-yl)prop-2-enenitrile is sourced from PubChem (CID 12791969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).