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

• ChemBase ID: 280183
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: C1(=C(NC(C1=O)C)N)C#N
• Canonical SMILES: N#CC1=C(N)NC(C1=O)C
• InChI: InChI=1S/C6H7N3O/c1-3-5(10)4(2-7)6(8)9-3/h3,9H,8H2,1H3
• InChIKey: WDCMCYJQPBVKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702205
• PubChem SID: 180665714
• PubChem CID: 16228843

CALCULATED PROPERTIES

• Acid pKa: 4.5999484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1590378
• LogD (pH = 7.4): -2.846886
• Log P: -0.20958763
• Molar Refractivity: 45.1767 cm^3
• Polarizability: 13.05605 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%