1-(5-chloro-2-hydroxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 122634
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(ccc1O)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(Cl)ccc1O)C
• InChI: InChI=1S/C13H12ClNO2/c1-8-5-10(7-16)9(2)15(8)12-6-11(14)3-4-13(12)17/h3-7,17H,1-2H3
• InChIKey: HOKPIFYLZREXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(5-chloro-2-hydroxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• PubChem SID: 162216987
• PubChem CID: 17571609

CALCULATED PROPERTIES

• Acid pKa: 9.176764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4998088
• LogD (pH = 7.4): 2.4927175
• Log P: 2.4999
• Molar Refractivity: 79.4795 cm^3
• Polarizability: 26.201653 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true