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

• ChemBase ID: 80097
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: [N+](=O)(c1cc(c(cc1OCC)Cl)OCC)[O-]
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1Cl)OCC
• InChI: InChI=1S/C10H12ClNO4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4H2,1-2H3
• InChIKey: HWLDAZMGMQYWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91-43-0
• MDL Number: MFCD00024578
• PubChem SID: 162067217
• PubChem CID: 66675

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.915548
• LogD (pH = 7.4): 2.915548
• Log P: 2.915548
• Molar Refractivity: 60.6111 cm^3
• Polarizability: 22.920856 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true