N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide

C15H10ClN5 — CID 3576719

IUPACN-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H10ClN5/c16-10-5-1-2-6-11(10)20-21-14(9-17)15-18-12-7-3-4-8-13(12)19-15/h1-8,20H,(H,18,19)
InChIKeySUQGQMDWYBCJAP-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.56
Rot. Bonds3

About N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide

N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide (PubChem CID 3576719) has the molecular formula C15H10ClN5 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
PubChem CID3576719
Molecular FormulaC15H10ClN5
Molecular Weight295.73 g/mol
Exact Mass295.06
IUPAC NameN-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H10ClN5/c16-10-5-1-2-6-11(10)20-21-14(9-17)15-18-12-7-3-4-8-13(12)19-15/h1-8,20H,(H,18,19)
InChIKeySUQGQMDWYBCJAP-UHFFFAOYSA-N
XLogP3.56
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
(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-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
N-(2-chlorophenyl)-1H-benzimidazol-2-amine
CID 4088446
N-(2-methoxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135445811
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(2Z)-N-(2-chloroanilino)-5-[(2-chlorophenyl)diazenyl]-4-hydroxy-1,3-thiazole-2-carboximidoyl cyanide
CID 135868193
2-[[3-(1H-benzimidazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169340538

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide (CID 3576719) is N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide is N#CC(=NNc1ccccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The InChIKey is SUQGQMDWYBCJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5/c16-10-5-1-2-6-11(10)20-21-14(9-17)15-18-12-7-3-4-8-13(12)19-15/h1-8,20H,(H,18,19).
What are the key properties of N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide has a molecular weight of 295.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).