2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride

C13H12ClN3O2 — CID 67534648

IUPAC2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride
SMILESCl.N#CC(c1ccccc1)n1cncc1CC(=O)O
InChIInChI=1S/C13H11N3O2.ClH/c14-7-12(10-4-2-1-3-5-10)16-9-15-8-11(16)6-13(17)18;/h1-5,8-9,12H,6H2,(H,17,18);1H
InChIKeyBEHNJLAHKKNVQH-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.04
Rot. Bonds4

About 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride

2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride (PubChem CID 67534648) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride
PubChem CID67534648
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride
SMILESCl.N#CC(c1ccccc1)n1cncc1CC(=O)O
InChIInChI=1S/C13H11N3O2.ClH/c14-7-12(10-4-2-1-3-5-10)16-9-15-8-11(16)6-13(17)18;/h1-5,8-9,12H,6H2,(H,17,18);1H
InChIKeyBEHNJLAHKKNVQH-UHFFFAOYSA-N
XLogP2.04
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride 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-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride (CID 67534648) is 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride is Cl.N#CC(c1ccccc1)n1cncc1CC(=O)O.
What is the InChIKey of 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride?
The InChIKey is BEHNJLAHKKNVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2.ClH/c14-7-12(10-4-2-1-3-5-10)16-9-15-8-11(16)6-13(17)18;/h1-5,8-9,12H,6H2,(H,17,18);1H.
What are the key properties of 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride?
2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride has a molecular weight of 277.71 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyano(phenyl)methyl]imidazol-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67534648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).