4-(3-ethylimidazole-4-carbonyl)benzonitrile

C13H11N3O — CID 71711430

IUPAC4-(3-ethylimidazole-4-carbonyl)benzonitrile
SMILESCCn1cncc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O/c1-2-16-9-15-8-12(16)13(17)11-5-3-10(7-14)4-6-11/h3-6,8-9H,2H2,1H3
InChIKeyOAUXCKWCRUKTJF-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.01
Rot. Bonds3

About 4-(3-ethylimidazole-4-carbonyl)benzonitrile

4-(3-ethylimidazole-4-carbonyl)benzonitrile (PubChem CID 71711430) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(3-ethylimidazole-4-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethylimidazole-4-carbonyl)benzonitrile
PubChem CID71711430
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name4-(3-ethylimidazole-4-carbonyl)benzonitrile
SMILESCCn1cncc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O/c1-2-16-9-15-8-12(16)13(17)11-5-3-10(7-14)4-6-11/h3-6,8-9H,2H2,1H3
InChIKeyOAUXCKWCRUKTJF-UHFFFAOYSA-N
XLogP2.01
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-ethylimidazole-4-carbonyl)benzonitrile 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 4-(3-ethylimidazole-4-carbonyl)benzonitrile?
The IUPAC name of 4-(3-ethylimidazole-4-carbonyl)benzonitrile (CID 71711430) is 4-(3-ethylimidazole-4-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-ethylimidazole-4-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-ethylimidazole-4-carbonyl)benzonitrile is CCn1cncc1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(3-ethylimidazole-4-carbonyl)benzonitrile?
The InChIKey is OAUXCKWCRUKTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-16-9-15-8-12(16)13(17)11-5-3-10(7-14)4-6-11/h3-6,8-9H,2H2,1H3.
What are the key properties of 4-(3-ethylimidazole-4-carbonyl)benzonitrile?
4-(3-ethylimidazole-4-carbonyl)benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylimidazole-4-carbonyl)benzonitrile is sourced from PubChem (CID 71711430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).