4-(4-chlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 82819
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: n1(cc(cc1C=O)C(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10ClNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
• InChIKey: IZCZCFOHCYBFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(4-chlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-(4-chlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxaldehyde

Database IDs

• MDL Number: MFCD00204149
• PubChem SID: 162069938
• PubChem CID: 2779142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9727073
• LogD (pH = 7.4): 2.9727073
• Log P: 2.9727073
• Molar Refractivity: 67.5553 cm^3
• Polarizability: 25.226082 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true