1-(3-chlorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122791
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: n1(c2cc(Cl)ccc2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cccc(c1)Cl
• InChI: InChI=1S/C11H8ClNO/c12-9-3-1-4-10(7-9)13-6-2-5-11(13)8-14/h1-8H
• InChIKey: UOEPODIXYXIDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(3-chlorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(3-chlorophenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 86454-33-3
• MDL Number: MFCD02664875
• PubChem SID: 162217144
• PubChem CID: 3710040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1713126
• LogD (pH = 7.4): 3.1713126
• Log P: 3.1713126
• Molar Refractivity: 67.0767 cm^3
• Polarizability: 22.066458 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true