2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile

C12H11N3 — CID 84774362

IUPAC2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
SMILESCn1ccnc1-c1ccc(CC#N)cc1
InChIInChI=1S/C12H11N3/c1-15-9-8-14-12(15)11-4-2-10(3-5-11)6-7-13/h2-5,8-9H,6H2,1H3
InChIKeyPRAQHWQPQZBYFS-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.15
Rot. Bonds2

About 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile

2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile (PubChem CID 84774362) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
PubChem CID84774362
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
SMILESCn1ccnc1-c1ccc(CC#N)cc1
InChIInChI=1S/C12H11N3/c1-15-9-8-14-12(15)11-4-2-10(3-5-11)6-7-13/h2-5,8-9H,6H2,1H3
InChIKeyPRAQHWQPQZBYFS-UHFFFAOYSA-N
XLogP2.15
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(1-methylimidazol-2-yl)phenyl]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-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile (CID 84774362) is 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile is Cn1ccnc1-c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile?
The InChIKey is PRAQHWQPQZBYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-15-9-8-14-12(15)11-4-2-10(3-5-11)6-7-13/h2-5,8-9H,6H2,1H3.
What are the key properties of 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile?
2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 84774362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).