N,1-dimethyl-5-nitro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 54375
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(nc2c(n1C)ccc([N+](=O)[O-])c2)NC
• Canonical SMILES: CNc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N4O2/c1-10-9-11-7-5-6(13(14)15)3-4-8(7)12(9)2/h3-5H,1-2H3,(H,10,11)
• InChIKey: TYXAEAOIWZOCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-5-nitro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N,1-dimethyl-5-nitro-1,3-benzodiazol-2-amine
• Synonyms: N,1-Dimethyl-5-nitro-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD18426525
• PubChem SID: 162059138
• PubChem CID: 53396494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3706816
• LogD (pH = 7.4): 1.5767345
• Log P: 1.5801923
• Molar Refractivity: 56.857 cm^3
• Polarizability: 21.252707 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268 °C; 266-268°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%