3-(2,5-dimethyl-1H-pyrrol-1-yl)phenol

• ChemBase ID: 83910
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: n1(c2cc(ccc2)O)c(ccc1C)C
• Canonical SMILES: Oc1cccc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C12H13NO/c1-9-6-7-10(2)13(9)11-4-3-5-12(14)8-11/h3-8,14H,1-2H3
• InChIKey: NUXXAUZJUIVRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)phenol
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)phenol
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)phenol

Database IDs

• MDL Number: MFCD01314064
• PubChem SID: 162071026
• PubChem CID: 2781102

CALCULATED PROPERTIES

• Acid pKa: 10.153761
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3063903
• LogD (pH = 7.4): 2.3056371
• Log P: 2.3064
• Molar Refractivity: 68.0907 cm^3
• Polarizability: 22.474829 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true