4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid

C16H11N5O2 — CID 4094799

IUPAC4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
SMILESN#CC(=NNc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N5O2/c17-9-14(15-18-12-3-1-2-4-13(12)19-15)21-20-11-7-5-10(6-8-11)16(22)23/h1-8,20H,(H,18,19)(H,22,23)
InChIKeyWVAYDMXHOUHCIA-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid

4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid (PubChem CID 4094799) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
PubChem CID4094799
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
SMILESN#CC(=NNc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11N5O2/c17-9-14(15-18-12-3-1-2-4-13(12)19-15)21-20-11-7-5-10(6-8-11)16(22)23/h1-8,20H,(H,18,19)(H,22,23)
InChIKeyWVAYDMXHOUHCIA-UHFFFAOYSA-N
XLogP2.60
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
4-[2-[cyano(pyridin-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4092858
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
CID 137304177
(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135527903

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid (CID 4094799) is 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid is N#CC(=NNc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid?
The InChIKey is WVAYDMXHOUHCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-9-14(15-18-12-3-1-2-4-13(12)19-15)21-20-11-7-5-10(6-8-11)16(22)23/h1-8,20H,(H,18,19)(H,22,23).
What are the key properties of 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid?
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 4094799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).