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

• ChemBase ID: 280210
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: C1(=C(NCC1=O)N)C(=O)N
• Canonical SMILES: NC1=C(C(=O)N)C(=O)CN1
• InChI: InChI=1S/C5H7N3O2/c6-4-3(5(7)10)2(9)1-8-4/h8H,1,6H2,(H2,7,10)
• InChIKey: UEKCGULXMCYKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702223
• PubChem SID: 180665741
• PubChem CID: 16228861

CALCULATED PROPERTIES

• Acid pKa: 4.70049
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6758492
• LogD (pH = 7.4): -4.2876873
• Log P: -1.80991
• Molar Refractivity: 43.5257 cm^3
• Polarizability: 12.646898 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.519

Product Information

• Purity: 95%