1-chloro-2-methoxy-4-nitro-5-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 113063
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: c1([N+](=O)[O-])cc(c(cc1OCC=C)Cl)OC
• Canonical SMILES: C=CCOc1cc(Cl)c(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C10H10ClNO4/c1-3-4-16-10-5-7(11)9(15-2)6-8(10)12(13)14/h3,5-6H,1,4H2,2H3
• InChIKey: MHMWUJICADEBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methoxy-4-nitro-5-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 1-chloro-2-methoxy-4-nitro-5-(prop-2-en-1-yloxy)benzene
• Synonyms: 1-chloro-2-methoxy-4-nitro-5-(prop-2-en-1-yloxy)benzene

Database IDs

• PubChem SID: 162106874
• PubChem CID: 71300245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.933182
• LogD (pH = 7.4): 2.933182
• Log P: 2.933182
• Molar Refractivity: 60.2766 cm^3
• Polarizability: 22.669645 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%