1-(2-hydroxyphenyl)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

• ChemBase ID: 82084
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1(c(ccc1)/C=C/C(=O)c1c(cccc1)O)C
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1cccn1C
• InChI: InChI=1S/C14H13NO2/c1-15-10-4-5-11(15)8-9-14(17)12-6-2-3-7-13(12)16/h2-10,16H,1H3
• InChIKey: IFCXXDUCGVPWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
• Synonyms: 1-(2-hydroxyphenyl)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00830706
• PubChem SID: 162069203
• PubChem CID: 5708897

CALCULATED PROPERTIES

• Acid pKa: 8.192076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.459446
• LogD (pH = 7.4): 3.3958383
• Log P: 3.4603212
• Molar Refractivity: 68.3909 cm^3
• Polarizability: 25.405807 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true