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

• ChemBase ID: 79358
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: [nH]1c(c(c(c1Cl)CC(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(Cl)[nH]c(c1C(=O)OC)C
• InChI: InChI=1S/C10H12ClNO4/c1-5-8(10(14)16-3)6(9(11)12-5)4-7(13)15-2/h12H,4H2,1-3H3
• InChIKey: HYRGVAYMZCMMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179171
• PubChem SID: 162044121
• PubChem CID: 2775001

CALCULATED PROPERTIES

• Acid pKa: 9.465682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3588246
• LogD (pH = 7.4): 1.3556057
• Log P: 1.3588659
• Molar Refractivity: 58.8744 cm^3
• Polarizability: 22.54765 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant