3-(1-methyl-1H-imidazol-2-yl)-3-oxopropanenitrile

• ChemBase ID: 238358
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(n(ccn1)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1nccn1C
• InChI: InChI=1S/C7H7N3O/c1-10-5-4-9-7(10)6(11)2-3-8/h4-5H,2H2,1H3
• InChIKey: AFFSAWQIHUVQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD22391985
• PubChem SID: 164294268
• PubChem CID: 13861125

CALCULATED PROPERTIES

• Acid pKa: 8.054053
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.038080253
• LogD (pH = 7.4): -0.123432
• Log P: -0.03617842
• Molar Refractivity: 39.1129 cm^3
• Polarizability: 14.379683 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.679

Product Information

• Purity: 95%