[methoxy(3-nitrophenyl)methylidene]azanylium chloride

• ChemBase ID: 802440
• Molecular Formular: C8H7ClN2O3
• Molecular Mass: 214.60578
• Monoisotopic Mass: 214.01451977
• SMILES: C(=[N+])(c1cc(ccc1)[N+](=O)[O-])OC.[Cl-]
• Canonical SMILES: COC(=[N+])c1cccc(c1)[N+](=O)[O-].[Cl-]
• InChI: InChI=1S/C8H7N2O3.ClH/c1-13-8(9)6-3-2-4-7(5-6)10(11)12;/h2-5H,1H3;1H/q+1;/p-1
• InChIKey: WNEWKQPZIVBMPT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [methoxy(3-nitrophenyl)methylidene]azanylium chloride
• IUPAC Traditional name: [methoxy(3-nitrophenyl)methylidene]azanylium chloride
• Synonyms: METHOXY(3-NITROPHENYL)METHANIMINIUM CHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5594258
• LogD (pH = 7.4): 1.5594258
• Log P: 1.5594258
• Molar Refractivity: 44.6727 cm^3
• Polarizability: 17.018078 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%