1-(2,4-dichlorophenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 122706
• Molecular Formular: C11H7Cl2NO
• Molecular Mass: 240.08538
• Monoisotopic Mass: 238.99046921
• SMILES: n1(c2c(cc(cc2)Cl)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H7Cl2NO/c12-8-3-4-11(10(13)6-8)14-5-1-2-9(14)7-15/h1-7H
• InChIKey: ZIJCRHQAWUXVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(2,4-dichlorophenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• PubChem SID: 162217059
• PubChem CID: 2772330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0375
• LogD (pH = 7.4): 3.0375
• Log P: 3.0375
• Molar Refractivity: 71.8815 cm^3
• Polarizability: 23.949566 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true