5-formyl-1-methyl-1H-imidazole-2-carbonitrile

• ChemBase ID: 803072
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n1(c(ncc1C=O)C#N)C
• Canonical SMILES: O=Cc1cnc(n1C)C#N
• InChI: InChI=1S/C6H5N3O/c1-9-5(4-10)3-8-6(9)2-7/h3-4H,1H3
• InChIKey: MJSCHMRRKXGSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-1-methyl-1H-imidazole-2-carbonitrile
• IUPAC Traditional name: 5-formyl-1-methylimidazole-2-carbonitrile
• Synonyms: 5-FORMYL-1-METHYL-1H-IMIDAZOLE-2-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.055403847
• LogD (pH = 7.4): -0.0554036
• Log P: -0.055403598
• Molar Refractivity: 35.5698 cm^3
• Polarizability: 12.701227 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%