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

C17H13N3O — CID 5286524

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3O/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-10+
InChIKeyHXEYXRLBHNWGHQ-JLHYYAGUSA-N
MW275.31 g/mol
LogP3.64
Rot. Bonds3

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

(E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 5286524) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID5286524
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3O/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-10+
InChIKeyHXEYXRLBHNWGHQ-JLHYYAGUSA-N
XLogP3.64
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 5286524) is (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is HXEYXRLBHNWGHQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H13N3O/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/b13-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 275.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5286524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).