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

• ChemBase ID: 288720
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: O=c1[nH]c(=O)c2c([nH]1)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: O=c1[nH]c2cc(ccc2c(=O)[nH]1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
• InChIKey: FDAQHIHYBBEDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174565-63-0
• PubChem SID: 180674251
• PubChem CID: 3398113

CALCULATED PROPERTIES

• Acid pKa: 9.320077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3368669
• LogD (pH = 7.4): 1.3318049
• Log P: 1.3369318
• Molar Refractivity: 50.0966 cm^3
• Polarizability: 17.560919 Å^3
• Polar Surface Area: 101.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%