3-[(1E)-(hydroxyimino)methyl]-4H-chromen-4-one

• ChemBase ID: 234170
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(=O)c2c(oc1)cccc2)/C=N/O
• Canonical SMILES: O/N=C/c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C10H7NO3/c12-10-7(5-11-13)6-14-9-4-2-1-3-8(9)10/h1-6,13H/b11-5+
• InChIKey: MMIBNGDNUPBZNT-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-(hydroxyimino)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-[(1E)-(hydroxyimino)methyl]chromen-4-one
• Synonyms: 4-oxo-4H-chromene-3-carbaldehyde oxime

Database IDs

• MDL Number: MFCD00232783
• PubChem SID: 164290080
• PubChem CID: 6864721

CALCULATED PROPERTIES

• Acid pKa: 7.547892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1037122
• LogD (pH = 7.4): 0.87552255
• Log P: 1.1075872
• Molar Refractivity: 50.2587 cm^3
• Polarizability: 18.890385 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.355

Product Information

• Purity: 95%