7-chloro-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

• ChemBase ID: 121508
• Molecular Formular: C8H7ClN4O3
• Molecular Mass: 242.61918
• Monoisotopic Mass: 242.02066778
• SMILES: c1(c2c(c(cc1N(C)C)Cl)non2)[N+](=O)[O-]
• Canonical SMILES: CN(c1cc(Cl)c2c(c1[N+](=O)[O-])non2)C
• InChI: InChI=1S/C8H7ClN4O3/c1-12(2)5-3-4(9)6-7(11-16-10-6)8(5)13(14)15/h3H,1-2H3
• InChIKey: MSRYQKMMUXBSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
• IUPAC Traditional name: 7-chloro-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
• Synonyms: 7-chloro-N,N-dimethyl-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine

Database IDs

• PubChem SID: 162215861
• PubChem CID: 2772105

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9753411
• LogD (pH = 7.4): 1.9753412
• Log P: 1.9753412
• Molar Refractivity: 58.6929 cm^3
• Polarizability: 21.720955 Å^3
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true