(2E)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid

• ChemBase ID: 249356
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1(c(/C=C/C(=O)O)ccc1)C
• Canonical SMILES: OC(=O)/C=C/c1cccn1C
• InChI: InChI=1S/C8H9NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-6H,1H3,(H,10,11)/b5-4+
• InChIKey: XCNRMRKBMPBEBG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-methylpyrrol-2-yl)prop-2-enoic acid
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD06205254
• PubChem SID: 164305266
• PubChem CID: 6235482

CALCULATED PROPERTIES

• Acid pKa: 4.599651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40885934
• LogD (pH = 7.4): -1.3670893
• Log P: 1.3596475
• Molar Refractivity: 42.5929 cm^3
• Polarizability: 15.67063 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%