(2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoic acid

• ChemBase ID: 43987
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1cc[nH]c1/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc[nH]1)/C(=O)O
• InChI: InChI=1S/C8H6N2O2/c9-5-6(8(11)12)4-7-2-1-3-10-7/h1-4,10H,(H,11,12)/b6-4-
• InChIKey: RVTZJVIKNDCLAC-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enoic acid
• Synonyms: 2-Cyano-3-(1H-pyrrol-2-yl)acrylic acid

Database IDs

• CAS Number: 122520-93-8
• MDL Number: MFCD11100239
• PubChem SID: 162048750
• PubChem CID: 5328810

CALCULATED PROPERTIES

• Acid pKa: 1.9860513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2729118
• LogD (pH = 7.4): -2.5760095
• Log P: 0.94783014
• Molar Refractivity: 42.7498 cm^3
• Polarizability: 15.626985 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%