methyl 2-(chloromethylidene)-4-(2-methoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 79357
• Molecular Formular: C10H10ClNO5
• Molecular Mass: 259.6431
• Monoisotopic Mass: 259.02475011
• SMILES: N1/C(=C\Cl)/C(=C(C1=O)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)/C(=C/Cl)/NC1=O
• InChI: InChI=1S/C10H10ClNO5/c1-16-7(13)3-5-8(10(15)17-2)6(4-11)12-9(5)14/h4H,3H2,1-2H3,(H,12,14)
• InChIKey: GEJYAMIEIPBURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chloromethylidene)-4-(2-methoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 2-(chloromethylidene)-4-(2-methoxy-2-oxoethyl)-5-oxo-1H-pyrrole-3-carboxylate
• Synonyms: methyl 2-(chloromethylidene)-4-(2-methoxy-2-oxoethyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD00180564
• PubChem SID: 162044120
• PubChem CID: 6054578

CALCULATED PROPERTIES

• Acid pKa: 9.755787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40844363
• LogD (pH = 7.4): -0.41011408
• Log P: -0.4084223
• Molar Refractivity: 58.9224 cm^3
• Polarizability: 22.74403 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true