2-amino-1-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

• ChemBase ID: 255373
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: C1(=C(N(CC1=O)C)N)C#N
• Canonical SMILES: N#CC1=C(N)N(CC1=O)C
• InChI: InChI=1S/C6H7N3O/c1-9-3-5(10)4(2-7)6(9)8/h3,8H2,1H3
• InChIKey: VZKOAOVMLPNBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-methyl-4-oxo-5H-pyrrole-3-carbonitrile
• Synonyms: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD09702206
• PubChem SID: 164311283
• PubChem CID: 10582841

CALCULATED PROPERTIES

• Acid pKa: 4.3507905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5667574
• LogD (pH = 7.4): -3.0421348
• Log P: -0.39530393
• Molar Refractivity: 45.9775 cm^3
• Polarizability: 13.05605 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): -0.392

Product Information

• Purity: 95%