2-methoxy-1-nitronaphthalene

• ChemBase ID: 83382
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [N+](=O)(c1c(ccc2ccccc12)OC)[O-]
• Canonical SMILES: COc1ccc2c(c1[N+](=O)[O-])cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3
• InChIKey: XDNSKIDXVJNJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-nitronaphthalene
• IUPAC Traditional name: 2-methoxy-1-nitronaphthalene
• Synonyms: 2-Methoxy-1-nitronaphthalene

Database IDs

• MDL Number: MFCD00100119
• PubChem SID: 162070500
• PubChem CID: 78614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7450354
• LogD (pH = 7.4): 2.7450354
• Log P: 2.7450354
• Molar Refractivity: 56.2961 cm^3
• Polarizability: 22.211697 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant