1,4-dimethoxy-2-methyl-5-nitrobenzene

• ChemBase ID: 82099
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: [N+](=O)(c1cc(c(cc1OC)C)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1C)OC
• InChI: InChI=1S/C9H11NO4/c1-6-4-9(14-3)7(10(11)12)5-8(6)13-2/h4-5H,1-3H3
• InChIKey: UCCSDFOEIGJWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-methyl-5-nitrobenzene
• IUPAC Traditional name: 1,4-dimethoxy-2-methyl-5-nitrobenzene
• Synonyms: 1,4-dimethoxy-2-methyl-5-nitrobenzene

Database IDs

• MDL Number: MFCD00830719
• PubChem SID: 162069218
• PubChem CID: 2778095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1113088
• LogD (pH = 7.4): 2.1113088
• Log P: 2.1113088
• Molar Refractivity: 51.3503 cm^3
• Polarizability: 19.057379 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true