7-chloro-6-nitro-1,4-dihydroquinazolin-4-one

• ChemBase ID: 90690
• Molecular Formular: C8H4ClN3O3
• Molecular Mass: 225.58866
• Monoisotopic Mass: 224.99411868
• SMILES: [nH]1cnc(=O)c2cc(c(cc12)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(=O)nc[nH]c2cc1Cl
• InChI: InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
• InChIKey: URDYTQYZXZKBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-nitro-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-6-nitro-1H-quinazolin-4-one
• Synonyms: 7-Chloro-1,4-dihydro-6-nitro-4-oxoquinazoline; 7-Chloro-6-nitroquinazolin-4(1H)-one

Database IDs

• CAS Number: 53449-14-2
• PubChem SID: 162077445
• PubChem CID: 12441237

CALCULATED PROPERTIES

• Acid pKa: 7.826767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7844417
• LogD (pH = 7.4): 1.6563213
• Log P: 1.7863815
• Molar Refractivity: 54.5955 cm^3
• Polarizability: 19.172955 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant