7-nitro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 90692
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: n1c[nH]c(=O)c2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4H,(H,9,10,12)
• InChIKey: LPCJURLBTXOJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-nitro-3H-quinazolin-4-one
• Synonyms: 7-Nitroquinazolin-4(1H)-one; 7-Nitroquinazolin-4-ol; 7-Nitroquinazolin-4(3H)-one

Database IDs

• CAS Number: 20872-93-9
• PubChem SID: 162077446
• PubChem CID: 334011

CALCULATED PROPERTIES

• Acid pKa: 10.1010685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66468215
• LogD (pH = 7.4): 0.663962
• Log P: 0.66472596
• Molar Refractivity: 50.2241 cm^3
• Polarizability: 16.977242 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant