7-fluoro-6-nitro-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 289707
• Molecular Formular: C8H4FN3O4
• Molecular Mass: 225.1334632
• Monoisotopic Mass: 225.01858384
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(c(c2)[N+](=O)[O-])F
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(c(c2)[N+](=O)[O-])F
• InChI: InChI=1S/C8H4FN3O4/c9-4-2-5-3(1-6(4)12(15)16)7(13)11-8(14)10-5/h1-2H,(H2,10,11,13,14)
• InChIKey: LXSGVXDLSKJWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitro-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 7-fluoro-6-nitro-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 7-Fluoro-6-nitroquinazoline-2,4(1H,3H)-dione

Database IDs

• CAS Number: 1007308-74-8
• PubChem SID: 180675238
• PubChem CID: 34181581

CALCULATED PROPERTIES

• Acid pKa: 9.16218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4795403
• LogD (pH = 7.4): 1.4722804
• Log P: 1.4796337
• Molar Refractivity: 50.313 cm^3
• Polarizability: 17.431032 Å^3
• Polar Surface Area: 101.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%