7-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase ID: 294014
• Molecular Formular: C8H4N2O5
• Molecular Mass: 208.12776
• Monoisotopic Mass: 208.01202124
• SMILES: O=c1oc(=O)[nH]c2c1ccc(c2)[N+](=O)[O-]
• Canonical SMILES: O=c1[nH]c2cc(ccc2c(=O)o1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O5/c11-7-5-2-1-4(10(13)14)3-6(5)9-8(12)15-7/h1-3H,(H,9,12)
• InChIKey: KCNIWFFVWBXWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC Traditional name: 7-nitro-1H-3,1-benzoxazine-2,4-dione
• Synonyms: 7-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 63480-10-4
• PubChem SID: 180679545
• PubChem CID: 282089

CALCULATED PROPERTIES

• Acid pKa: 9.157759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4160017
• LogD (pH = 7.4): 1.4089495
• Log P: 1.4160924
• Molar Refractivity: 48.1468 cm^3
• Polarizability: 17.333946 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%