N-(2-methoxy-5-nitrophenyl)formamide

• ChemBase ID: 173068
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(c(ccc(c1)[N+](=O)[O-])OC)NC=O
• Canonical SMILES: O=CNc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8-3-2-6(10(12)13)4-7(8)9-5-11/h2-5H,1H3,(H,9,11)
• InChIKey: WMFURCICLSTGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-nitrophenyl)formamide
• IUPAC Traditional name: N-(2-methoxy-5-nitrophenyl)formamide
• Synonyms: N-(2-Methoxy-5-nitrophenyl)formamide; NSC 99632; 2-Methoxy-5-nitroformanilide

Database IDs

• CAS Number: 149686-06-6
• PubChem SID: 164228978
• PubChem CID: 264510

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.94456846
• Log P: 0.9445704
• Molar Refractivity: 50.2184 cm^3
• Polarizability: 17.86952 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.731773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94457036

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Solid