6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 273857
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1([N+](=O)[O-])cc2c(cc1OC)CCCC2=O
• Canonical SMILES: COc1cc2CCCC(=O)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c1-16-11-5-7-3-2-4-10(13)8(7)6-9(11)12(14)15/h5-6H,2-4H2,1H3
• InChIKey: KTIKLRGFDKNYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-methoxy-7-nitro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-methoxy-7-nitro-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD18648282
• PubChem SID: 164329767
• PubChem CID: 13067338

CALCULATED PROPERTIES

• Acid pKa: 16.521912
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0634377
• LogD (pH = 7.4): 2.0634377
• Log P: 2.0634377
• Molar Refractivity: 58.1146 cm^3
• Polarizability: 21.457216 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%