sodium 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate

• ChemBase ID: 138597
• Molecular Formular: C12H8NNaO2
• Molecular Mass: 221.18719
• Monoisotopic Mass: 221.04527278
• SMILES: c1cc(ccc1/N=C/1\C=CC(=O)C=C1)[O-].[Na+]
• Canonical SMILES: O=C1C=C/C(=N/c2ccc(cc2)[O-])/C=C1.[Na+]
• InChI: InChI=1S/C12H9NO2.Na/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;/h1-8,14H;/q;+1/p-1
• InChIKey: FRUIYGAEJNTDCA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzen-1-olate
• IUPAC Traditional name: sodium 4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]benzenolate
• Synonyms: 4-[(4-Hydroxyphenyl)imino]-2,5-cyclohexadien-1-one sodium salt; Indophenol sodium salt

Database IDs

• CAS Number: 5418-32-6
• MDL Number: MFCD00001622
• Beilstein Number: 4611557
• PubChem SID: 162232850
• PubChem CID: 2735060

CALCULATED PROPERTIES

• Acid pKa: 8.85222
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8617923
• LogD (pH = 7.4): 2.8671188
• Log P: 2.882307
• Molar Refractivity: 72.3056 cm^3
• Polarizability: 21.280773 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H8NNaO2