N-methyl-7-nitro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 237704
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: c12c([N+](=O)[O-])ccc(c1non2)NC
• Canonical SMILES: CNc1ccc(c2c1non2)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O3/c1-8-4-2-3-5(11(12)13)7-6(4)9-14-10-7/h2-3,8H,1H3
• InChIKey: UAPBYPSUWZVMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: N-methyl-7-nitro-2,1,3-benzoxadiazol-4-amine
• Synonyms: N-methyl-7-nitro-2,1,3-benzoxadiazol-4-amine

Database IDs

• MDL Number: MFCD00576809
• PubChem SID: 164293614
• PubChem CID: 606532

CALCULATED PROPERTIES

• Acid pKa: 13.488258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7360308
• LogD (pH = 7.4): 0.7360308
• Log P: 0.7360308
• Molar Refractivity: 49.6533 cm^3
• Polarizability: 17.91437 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%