4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile

C16H10N6O2 — CID 4919937

IUPAC4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NCc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H10N6O2/c17-7-10-5-14(15(22(23)24)6-11(10)8-18)19-9-16-20-12-3-1-2-4-13(12)21-16/h1-6,19H,9H2,(H,20,21)
InChIKeyVKYSNFCRAOKPNL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.83
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile

4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 4919937) has the molecular formula C16H10N6O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID4919937
Molecular FormulaC16H10N6O2
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NCc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H10N6O2/c17-7-10-5-14(15(22(23)24)6-11(10)8-18)19-9-16-20-12-3-1-2-4-13(12)21-16/h1-6,19H,9H2,(H,20,21)
InChIKeyVKYSNFCRAOKPNL-UHFFFAOYSA-N
XLogP2.83
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile 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

2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
CID 18105058
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137206090
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyanobenzenesulfonamide
CID 110711939
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
N-[(2-methyl-3-nitrophenyl)methyl]-1H-benzimidazol-2-amine
CID 103111773

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile (CID 4919937) is 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(NCc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is VKYSNFCRAOKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O2/c17-7-10-5-14(15(22(23)24)6-11(10)8-18)19-9-16-20-12-3-1-2-4-13(12)21-16/h1-6,19H,9H2,(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 318.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4919937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).