2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

C17H13N3 — CID 2789977

IUPAC2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3/c1-12-6-8-13(9-7-12)10-14(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)
InChIKeyKMNSBYJUTHMOPK-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.94
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 2789977) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID2789977
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3/c1-12-6-8-13(9-7-12)10-14(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)
InChIKeyKMNSBYJUTHMOPK-UHFFFAOYSA-N
XLogP3.94
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile 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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 139178887
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile;ethanol
CID 139178886
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 78785860
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]prop-2-enenitrile
CID 118732156

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile (CID 2789977) is 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is KMNSBYJUTHMOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-12-6-8-13(9-7-12)10-14(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 259.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2789977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).