(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide

C15H11N5O — CID 136822653

IUPAC(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N5O/c16-9-14(20-19-10-5-7-11(21)8-6-10)15-17-12-3-1-2-4-13(12)18-15/h1-8,19,21H,(H,17,18)/b20-14-
InChIKeyXUUAVAKESWWLTR-ZHZULCJRSA-N
MW277.29 g/mol
LogP2.61
Rot. Bonds3

About (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide

(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide (PubChem CID 136822653) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
PubChem CID136822653
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H11N5O/c16-9-14(20-19-10-5-7-11(21)8-6-10)15-17-12-3-1-2-4-13(12)18-15/h1-8,19,21H,(H,17,18)/b20-14-
InChIKeyXUUAVAKESWWLTR-ZHZULCJRSA-N
XLogP2.61
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135576853
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(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
(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
CID 137304177
N-[bis(1H-benzimidazol-2-yl)methylideneamino]-4-methoxyaniline
CID 135921055
N-[(E)-[(1E)-1-(1H-benzimidazol-2-yl)-1-(phenylhydrazinylidene)propan-2-ylidene]amino]aniline
CID 135773416

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide (CID 136822653) is (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide is N#C/C(=N/Nc1ccc(O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The InChIKey is XUUAVAKESWWLTR-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H11N5O/c16-9-14(20-19-10-5-7-11(21)8-6-10)15-17-12-3-1-2-4-13(12)18-15/h1-8,19,21H,(H,17,18)/b20-14-.
What are the key properties of (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide has a molecular weight of 277.29 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 (2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 136822653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).