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

• ChemBase ID: 59060
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: N1(C(=C(C(=O)C1)C(=O)OC)N)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)C1=C(N)N(CC1=O)C(=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O4/c1-19-13(18)10-9(16)7-15(11(10)14)12(17)8-5-3-2-4-6-8/h2-6H,7,14H2,1H3
• InChIKey: IDNXNLXMPQAIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17078826
• PubChem SID: 162063823
• PubChem CID: 50947760

CALCULATED PROPERTIES

• Acid pKa: 5.3408265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44712812
• LogD (pH = 7.4): -1.1645558
• Log P: 0.8403767
• Molar Refractivity: 76.709 cm^3
• Polarizability: 25.284416 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false