3-methylimidazole-4-carbonitrile

C5H5N3 — CID 2795425

IUPAC3-methylimidazole-4-carbonitrile
SMILESCn1cncc1C#N
InChIInChI=1S/C5H5N3/c1-8-4-7-3-5(8)2-6/h3-4H,1H3
InChIKeyVRBIIAGKRWHJQE-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.29
Rot. Bonds

About 3-methylimidazole-4-carbonitrile

3-methylimidazole-4-carbonitrile (PubChem CID 2795425) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 3-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methylimidazole-4-carbonitrile
PubChem CID2795425
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name3-methylimidazole-4-carbonitrile
SMILESCn1cncc1C#N
InChIInChI=1S/C5H5N3/c1-8-4-7-3-5(8)2-6/h3-4H,1H3
InChIKeyVRBIIAGKRWHJQE-UHFFFAOYSA-N
XLogP0.29
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.29
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-4-carbonitrile
CID 564457
1H-Imidazole, 5-methyl-2-nitro-1-vinyl-
CID 112814
1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl-
CID 90327
1,5-Dimethyl-2-nitro-1H-imidazole
CID 78888
Imidazole, 1,4-dimethyl-2-nitro-
CID 79181
1-Methyl-1H-imidazole-4,5-dicarbonitrile
CID 583268
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

Frequently Asked Questions

What is the IUPAC name of 3-methylimidazole-4-carbonitrile?
The IUPAC name of 3-methylimidazole-4-carbonitrile (CID 2795425) is 3-methylimidazole-4-carbonitrile.
What is the SMILES notation for 3-methylimidazole-4-carbonitrile?
The canonical SMILES for 3-methylimidazole-4-carbonitrile is Cn1cncc1C#N.
What is the InChIKey of 3-methylimidazole-4-carbonitrile?
The InChIKey is VRBIIAGKRWHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-8-4-7-3-5(8)2-6/h3-4H,1H3.
What are the key properties of 3-methylimidazole-4-carbonitrile?
3-methylimidazole-4-carbonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazole-4-carbonitrile is sourced from PubChem (CID 2795425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).