5-cyano-5-[(2E)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-oxopentanoic acid

• ChemBase ID: 253679
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c\1(=C(/C#N)\C(=O)CCC(=O)O)/n(c2c(n1C)cccc2)C
• Canonical SMILES: N#C/C(=c/1\n(C)c2c(n1C)cccc2)/C(=O)CCC(=O)O
• InChI: InChI=1S/C15H15N3O3/c1-17-11-5-3-4-6-12(11)18(2)15(17)10(9-16)13(19)7-8-14(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)
• InChIKey: XWUUPELPPUWKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-5-[(2E)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-4-oxopentanoic acid
• IUPAC Traditional name: 5-cyano-5-[(2E)-1,3-dimethyl-1,3-benzodiazol-2-ylidene]-4-oxopentanoic acid
• Synonyms: 5-cyano-5-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-4-oxopentanoic acid

Database IDs

• MDL Number: MFCD09356518
• PubChem SID: 164309589
• PubChem CID: 16227963

CALCULATED PROPERTIES

• Acid pKa: 2.7812498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30448154
• LogD (pH = 7.4): -1.142649
• Log P: 2.3528528
• Molar Refractivity: 88.4382 cm^3
• Polarizability: 28.671467 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%