methyl 5-chloro-2-formyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 79359
• Molecular Formular: C10H10ClNO5
• Molecular Mass: 259.6431
• Monoisotopic Mass: 259.02475011
• SMILES: [nH]1c(c(c(c1Cl)CC(=O)OC)C(=O)OC)C=O
• Canonical SMILES: COC(=O)Cc1c(Cl)[nH]c(c1C(=O)OC)C=O
• InChI: InChI=1S/C10H10ClNO5/c1-16-7(14)3-5-8(10(15)17-2)6(4-13)12-9(5)11/h4,12H,3H2,1-2H3
• InChIKey: OGCFUZYFSCUJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-formyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-formyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• Synonyms: methyl 5-chloro-2-formyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD00179172
• PubChem SID: 162044122
• PubChem CID: 2775002

CALCULATED PROPERTIES

• Acid pKa: 6.083017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70470446
• LogD (pH = 7.4): 0.0036765195
• Log P: 0.791808
• Molar Refractivity: 60.1862 cm^3
• Polarizability: 22.776423 Å^3
• Polar Surface Area: 85.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true