3-methoxy-5-nitrosophenol

• ChemBase ID: 107701
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: COc1cc(cc(O)c1)N=O
• Canonical SMILES: COc1cc(N=O)cc(c1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7-3-5(8-10)2-6(9)4-7/h2-4,9H,1H3
• InChIKey: BSOKHJNRKZOGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-nitrosophenol
• IUPAC Traditional name: 3-methoxy-5-nitrosophenol
• Synonyms: 3-METHOXY-5-NITROSOPHENOL

Database IDs

• PubChem SID: 162106074
• PubChem CID: 25021889

CALCULATED PROPERTIES

• Acid pKa: 8.453855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5892364
• LogD (pH = 7.4): 1.5532299
• Log P: 1.5897173
• Molar Refractivity: 40.0755 cm^3
• Polarizability: 14.515764 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204647

MP Biomedicals Rare Chemical collection