2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile

C15H12N4 — CID 4227061

IUPAC2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile
SMILESCN1C=CC=CC1=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N4/c1-19-9-5-4-8-14(19)11(10-16)15-17-12-6-2-3-7-13(12)18-15/h2-9H,1H3,(H,17,18)
InChIKeyLQQLOHLECZYMOM-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.81
Rot. Bonds1

About 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile

2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile (PubChem CID 4227061) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile
PubChem CID4227061
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile
SMILESCN1C=CC=CC1=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H12N4/c1-19-9-5-4-8-14(19)11(10-16)15-17-12-6-2-3-7-13(12)18-15/h2-9H,1H3,(H,17,18)
InChIKeyLQQLOHLECZYMOM-UHFFFAOYSA-N
XLogP2.81
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile 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 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile (CID 4227061) is 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile is CN1C=CC=CC1=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile?
The InChIKey is LQQLOHLECZYMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-19-9-5-4-8-14(19)11(10-16)15-17-12-6-2-3-7-13(12)18-15/h2-9H,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile?
2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2-(1-methyl-2-pyridinylidene)acetonitrile is sourced from PubChem (CID 4227061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).