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

• ChemBase ID: 280212
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C1(=C(N(CC1=O)C)N)C(=O)N
• Canonical SMILES: CN1CC(=O)C(=C1N)C(=O)N
• InChI: InChI=1S/C6H9N3O2/c1-9-2-3(10)4(5(9)7)6(8)11/h2,7H2,1H3,(H2,8,11)
• InChIKey: NAMOUVFMMHEXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09390004
• PubChem SID: 180665743
• PubChem CID: 16228863

CALCULATED PROPERTIES

• Acid pKa: 4.8748517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1494474
• LogD (pH = 7.4): -3.7947612
• Log P: -1.4268621
• Molar Refractivity: 48.8204 cm^3
• Polarizability: 14.46144 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.935

Product Information

• Purity: 95%