4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl acetate

• ChemBase ID: 107508
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: CC(=O)Oc1ccc(cc1)/N=C\1/C=CC(=O)C=C1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)/N=C/1\C=CC(=O)C=C1
• InChI: InChI=1S/C14H11NO3/c1-10(16)18-14-8-4-12(5-9-14)15-11-2-6-13(17)7-3-11/h2-9H,1H3
• InChIKey: XAFOVULQFHVXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl acetate
• IUPAC Traditional name: 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl acetate
• Synonyms: INDOPHENOL ACETATE

Database IDs

• CAS Number: 7761-80-0
• PubChem SID: 162093485
• PubChem CID: 82195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7779408
• LogD (pH = 7.4): 2.7929387
• Log P: 2.7931333
• Molar Refractivity: 70.9068 cm^3
• Polarizability: 25.372253 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204011

MP Biomedicals Rare Chemical collection