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

• ChemBase ID: 80081
• Molecular Formular: C8H8ClNO4
• Molecular Mass: 217.60642
• Monoisotopic Mass: 217.01418542
• SMILES: [N+](=O)(c1cc(c(cc1OC)Cl)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1Cl)OC
• InChI: InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
• InChIKey: ORLPGMKKCAEWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024577
• PubChem SID: 162067201
• PubChem CID: 81362

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2019322
• LogD (pH = 7.4): 2.2019322
• Log P: 2.2019322
• Molar Refractivity: 51.1139 cm^3
• Polarizability: 19.287073 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true