methyl 1-(2-chlorophenyl)-4-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 265741
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: n1(c(cc(c1)C=O)C(=O)OC)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1cc(cn1c1ccccc1Cl)C=O
• InChI: InChI=1S/C13H10ClNO3/c1-18-13(17)12-6-9(8-16)7-15(12)11-5-3-2-4-10(11)14/h2-8H,1H3
• InChIKey: VOPQMGAQDIYIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chlorophenyl)-4-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-chlorophenyl)-4-formylpyrrole-2-carboxylate
• Synonyms: methyl 1-(2-chlorophenyl)-4-formyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD16622023
• PubChem SID: 164321651
• PubChem CID: 47002500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6671
• LogD (pH = 7.4): 2.6671
• Log P: 2.6671
• Molar Refractivity: 79.102 cm^3
• Polarizability: 26.524378 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.734

Product Information

• Purity: 95%