2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride

C6H8ClN3 — CID 71758386

IUPAC2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride
SMILESCl.Cn1cncc1CC#N
InChIInChI=1S/C6H7N3.ClH/c1-9-5-8-4-6(9)2-3-7;/h4-5H,2H2,1H3;1H
InChIKeyACVJRUOQZWZKAV-UHFFFAOYSA-N
MW157.60 g/mol
LogP0.91
Rot. Bonds1

About 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride

2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride (PubChem CID 71758386) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride
PubChem CID71758386
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride
SMILESCl.Cn1cncc1CC#N
InChIInChI=1S/C6H7N3.ClH/c1-9-5-8-4-6(9)2-3-7;/h4-5H,2H2,1H3;1H
InChIKeyACVJRUOQZWZKAV-UHFFFAOYSA-N
XLogP0.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methylhistamine
CID 3614
3-Methylhistamine
CID 69520
1,5-Dimethylimidazole
CID 139158
1,4-Dimethylimidazole
CID 138733
1-Methylhistamine dihydrochloride
CID 11957601
1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
N-ethylhistamine
CID 44292270
2-(1-Methyl-1H-imidazol-4-yl)ethanamine hydrochloride
CID 16219661
2-(1-Isopropyl-1H-imidazol-4-yl)ethanamine
CID 585835
5-Ethyl-1-methyl-2-nitro-1H-imidazole
CID 89839
2-(1H-imidazol-5-yl)acetonitrile
CID 571973
1-Methyl-1H-imidazole-4-carbonitrile
CID 2795115

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride?
The IUPAC name of 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride (CID 71758386) is 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride?
The canonical SMILES for 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride is Cl.Cn1cncc1CC#N.
What is the InChIKey of 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride?
The InChIKey is ACVJRUOQZWZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3.ClH/c1-9-5-8-4-6(9)2-3-7;/h4-5H,2H2,1H3;1H.
What are the key properties of 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride?
2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride has a molecular weight of 157.60 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)acetonitrile;hydrochloride is sourced from PubChem (CID 71758386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).