1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride

C18H12ClN3O — CID 20543207

IUPAC1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride
SMILESN#Cc1c(-c2ccccc2)nc(C(=O)Cl)n1Cc1ccccc1
InChIInChI=1S/C18H12ClN3O/c19-17(23)18-21-16(14-9-5-2-6-10-14)15(11-20)22(18)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyQPBVJHBEJRAUMS-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.85
Rot. Bonds4

About 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride

1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride (PubChem CID 20543207) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride.

Molecular Properties

Compound Name1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride
PubChem CID20543207
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride
SMILESN#Cc1c(-c2ccccc2)nc(C(=O)Cl)n1Cc1ccccc1
InChIInChI=1S/C18H12ClN3O/c19-17(23)18-21-16(14-9-5-2-6-10-14)15(11-20)22(18)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyQPBVJHBEJRAUMS-UHFFFAOYSA-N
XLogP3.85
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride 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 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride?
The IUPAC name of 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride (CID 20543207) is 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride.
What is the SMILES notation for 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride?
The canonical SMILES for 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride is N#Cc1c(-c2ccccc2)nc(C(=O)Cl)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride?
The InChIKey is QPBVJHBEJRAUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-17(23)18-21-16(14-9-5-2-6-10-14)15(11-20)22(18)12-13-7-3-1-4-8-13/h1-10H,12H2.
What are the key properties of 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride?
1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride has a molecular weight of 321.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-cyano-4-phenylimidazole-2-carbonyl chloride is sourced from PubChem (CID 20543207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).