2-ethyl-1-methyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 44543
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1c(ccc2c1nc(n2C)CC)[N+](=O)[O-]
• Canonical SMILES: CCc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O2/c1-3-10-11-8-6-7(13(14)15)4-5-9(8)12(10)2/h4-6H,3H2,1-2H3
• InChIKey: FDSPVFOXTZKCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-ethyl-1-methyl-5-nitro-1,3-benzodiazole
• Synonyms: 2-Ethyl-1-methyl-5-nitro-1H-1,3-benzimidazole

Database IDs

• MDL Number: MFCD08688844
• PubChem SID: 162049306
• PubChem CID: 36995530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.204804
• LogD (pH = 7.4): 2.2462084
• Log P: 2.246765
• Molar Refractivity: 56.2575 cm^3
• Polarizability: 21.870415 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%