3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid

C16H10N4O3 — CID 136711527

IUPAC3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
SMILESN#C/C(=C(/O)c1cccnc1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-8-10(15-19-11-5-1-2-6-12(11)20-15)14(21)9-4-3-7-18-13(9)16(22)23/h1-7,21H,(H,19,20)(H,22,23)/b14-10-
InChIKeyYTFDMTAXOWSLHY-UVTDQMKNSA-N
MW306.28 g/mol
LogP2.61
Rot. Bonds3

About 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid

3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid (PubChem CID 136711527) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
PubChem CID136711527
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
SMILESN#C/C(=C(/O)c1cccnc1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10N4O3/c17-8-10(15-19-11-5-1-2-6-12(11)20-15)14(21)9-4-3-7-18-13(9)16(22)23/h1-7,21H,(H,19,20)(H,22,23)/b14-10-
InChIKeyYTFDMTAXOWSLHY-UVTDQMKNSA-N
XLogP2.61
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
CID 135498903
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
CID 10871244
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 2-fluorobenzoate
CID 135720110
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
CID 135498814
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
pyridine-2,3-dicarboxylic acid;quinoline
CID 158705620

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid (CID 136711527) is 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid is N#C/C(=C(/O)c1cccnc1C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid?
The InChIKey is YTFDMTAXOWSLHY-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H10N4O3/c17-8-10(15-19-11-5-1-2-6-12(11)20-15)14(21)9-4-3-7-18-13(9)16(22)23/h1-7,21H,(H,19,20)(H,22,23)/b14-10-.
What are the key properties of 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid?
3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 136711527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).