3-amino-7-nitro-1,2,4-benzotriazin-1-ium-1-olate

• ChemBase ID: 108217
• Molecular Formular: C7H5N5O3
• Molecular Mass: 207.1463
• Monoisotopic Mass: 207.03923905
• SMILES: Nc1n[n+]([O-])c2cc(ccc2n1)[N+](=O)[O-]
• Canonical SMILES: Nc1n[n+]([O-])c2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N5O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H,(H2,8,9,10)
• InChIKey: PHHMEVWJJAMNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-nitro-1,2,4-benzotriazin-1-ium-1-olate
• IUPAC Traditional name: 3-amino-7-nitro-1,2,4-benzotriazin-1-ium-1-olate
• Synonyms: 3-AMINO-7-NITRO-1,2,4-BENZOTRIAZINE-1-OXIDE

Database IDs

• PubChem SID: 162106170
• PubChem CID: 610127

CALCULATED PROPERTIES

• Acid pKa: 13.644393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.24394882
• LogD (pH = 7.4): 0.24394868
• Log P: 0.24394892
• Molar Refractivity: 62.3007 cm^3
• Polarizability: 18.768852 Å^3
• Polar Surface Area: 123.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206510

MP Biomedicals Rare Chemical collection