1-(4-chlorophenyl)-5-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 123513
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: n1(c(ccc1C)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccc(n1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H10ClNO/c1-9-2-5-12(8-15)14(9)11-6-3-10(13)4-7-11/h2-8H,1H3
• InChIKey: BIHSKTUQUCDYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methylpyrrole-2-carbaldehyde
• Synonyms: 1-(4-chlorophenyl)-5-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162217866
• PubChem CID: 12648083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.534
• LogD (pH = 7.4): 2.534
• Log P: 2.534
• Molar Refractivity: 72.2264 cm^3
• Polarizability: 23.817749 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true