3-amino-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 124720
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: N1(C(=O)C(=CC1=O)N)C
• Canonical SMILES: NC1=CC(=O)N(C1=O)C
• InChI: InChI=1S/C5H6N2O2/c1-7-4(8)2-3(6)5(7)9/h2H,6H2,1H3
• InChIKey: BUHSFNMBRJMUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-amino-1-methylpyrrole-2,5-dione
• Synonyms: 3-amino-1-methyl-1H-pyrrole-2,5-dione

Database IDs

• PubChem SID: 162219073
• PubChem CID: 291294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5680662
• LogD (pH = 7.4): -1.5680654
• Log P: -1.5680654
• Molar Refractivity: 31.873 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true