(4Z)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 54774
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C\1(=C/c2ccc(N(C)C)cc2)/N=C(OC1=O)C
• Canonical SMILES: CC1=N/C(=C\c2ccc(cc2)N(C)C)/C(=O)O1
• InChI: InChI=1S/C13H14N2O2/c1-9-14-12(13(16)17-9)8-10-4-6-11(7-5-10)15(2)3/h4-8H,1-3H3/b12-8-
• InChIKey: UZJOKNWPCVCPLB-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4Z)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-1,3-oxazol-5-one
• Synonyms: 4-[4-(Dimethylamino)benzylidene]-2-methyl-1,3-oxazol-5(4H)-one

Database IDs

• CAS Number: 1787-23-1
• MDL Number: MFCD00501269
• PubChem SID: 162059537
• PubChem CID: 5388458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0604806
• LogD (pH = 7.4): 2.0938058
• Log P: 2.0942476
• Molar Refractivity: 67.5867 cm^3
• Polarizability: 24.946959 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false