(2E)-2-cyano-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

• ChemBase ID: 234971
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)C1CC1
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)C1CC1)C)/C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-5-10(6-11(7-14)13(16)17)9(2)15(8)12-3-4-12/h5-6,12H,3-4H2,1-2H3,(H,16,17)/b11-6+
• InChIKey: MTDDKQZLYRCIHS-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06357825
• PubChem SID: 164290881
• PubChem CID: 2512422

CALCULATED PROPERTIES

• Acid pKa: 2.9143403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42378125
• LogD (pH = 7.4): -1.3677267
• Log P: 2.1161923
• Molar Refractivity: 65.2796 cm^3
• Polarizability: 23.842035 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.986

Product Information

• Purity: 95%