1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 124545
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClNO/c1-9-10(2)16(11(3)14(9)8-17)13-6-4-12(15)5-7-13/h4-8H,1-3H3
• InChIKey: WEKPKHKLXOSQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,4,5-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162218898
• PubChem CID: 30030286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2515
• LogD (pH = 7.4): 3.2515
• Log P: 3.2515
• Molar Refractivity: 82.5398 cm^3
• Polarizability: 27.347288 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true