2-chloro-3-methylimidazole-4-carbonitrile

C5H4ClN3 — CID 117272781

IUPAC2-chloro-3-methylimidazole-4-carbonitrile
SMILESCn1c(C#N)cnc1Cl
InChIInChI=1S/C5H4ClN3/c1-9-4(2-7)3-8-5(9)6/h3H,1H3
InChIKeyUGLDFVJCWFNQJQ-UHFFFAOYSA-N
MW141.56 g/mol
LogP0.95
Rot. Bonds

About 2-chloro-3-methylimidazole-4-carbonitrile

2-chloro-3-methylimidazole-4-carbonitrile (PubChem CID 117272781) has the molecular formula C5H4ClN3 and a molecular weight of 141.56 g/mol. Its IUPAC name is 2-chloro-3-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-methylimidazole-4-carbonitrile
PubChem CID117272781
Molecular FormulaC5H4ClN3
Molecular Weight141.56 g/mol
Exact Mass141.01
IUPAC Name2-chloro-3-methylimidazole-4-carbonitrile
SMILESCn1c(C#N)cnc1Cl
InChIInChI=1S/C5H4ClN3/c1-9-4(2-7)3-8-5(9)6/h3H,1H3
InChIKeyUGLDFVJCWFNQJQ-UHFFFAOYSA-N
XLogP0.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Dimethylimidazole
CID 139158
1,4-Dimethylimidazole
CID 138733
1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
1-Methyl-1H-imidazole-4-carbonitrile
CID 2795115
5-Ethynyl-1-methyl-1H-imidazole
CID 3333106
2-(1-methyl-1H-imidazol-4-yl)acetonitrile
CID 19417752
1-Methyl-5-aminomethylimidazole
CID 2795424
1-Methyl-1H-imidazole-5-carbonitrile
CID 2795425
1,5-dimethyl-1H-imidazol-2-amine hydrochloride
CID 12348472
1-Butyl-5-methyl-1H-imidazole
CID 426631
1H-Imidazole, 1-butyl-4-methyl
CID 529330
(1-methyl-1H-imidazol-4-yl)methanamine
CID 2795114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylimidazole-4-carbonitrile?
The IUPAC name of 2-chloro-3-methylimidazole-4-carbonitrile (CID 117272781) is 2-chloro-3-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2-chloro-3-methylimidazole-4-carbonitrile?
The canonical SMILES for 2-chloro-3-methylimidazole-4-carbonitrile is Cn1c(C#N)cnc1Cl.
What is the InChIKey of 2-chloro-3-methylimidazole-4-carbonitrile?
The InChIKey is UGLDFVJCWFNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3/c1-9-4(2-7)3-8-5(9)6/h3H,1H3.
What are the key properties of 2-chloro-3-methylimidazole-4-carbonitrile?
2-chloro-3-methylimidazole-4-carbonitrile has a molecular weight of 141.56 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylimidazole-4-carbonitrile is sourced from PubChem (CID 117272781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).