(4-methyl-1H-pyrrol-2-yl)methanol

• ChemBase ID: 73354
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: [nH]1cc(cc1CO)C
• Canonical SMILES: Cc1cc([nH]c1)CO
• InChI: InChI=1S/C6H9NO/c1-5-2-6(4-8)7-3-5/h2-3,7-8H,4H2,1H3
• InChIKey: AHPLAMGSCXMLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-pyrrol-2-yl)methanol
• IUPAC Traditional name: (4-methyl-1H-pyrrol-2-yl)methanol
• Synonyms: (4-Methyl-1H-pyrrol-2-yl)methanol; 2-(Hydroxymethyl)-4-methyl-1H-pyrrole

Database IDs

• MDL Number: MFCD08235256
• PubChem SID: 162038274
• PubChem CID: 26369221

CALCULATED PROPERTIES

• Acid pKa: 14.765251
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.7192027
• LogD (pH = 7.4): 0.71920264
• Log P: 0.7192027
• Molar Refractivity: 32.5514 cm^3
• Polarizability: 12.2529 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true