1,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 52471
• Molecular Formular: C7H5N3O
• Molecular Mass: 147.1341
• Monoisotopic Mass: 147.0432618
• SMILES: [nH]1nnc(=O)c2c1cccc2
• Canonical SMILES: O=c1nn[nH]c2c1cccc2
• InChI: InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
• InChIKey: DMSSTTLDFWKBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 1,2,3-benzotriazin-4(1H)-one
• Synonyms: 4-Ketobenztriazine

Database IDs

• CAS Number: 90-16-4
• MDL Number: MFCD00052387
• PubChem SID: 162057234
• PubChem CID: 7006

CALCULATED PROPERTIES

• Acid pKa: 7.9517565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.672525
• LogD (pH = 7.4): 1.5768749
• Log P: 1.6739247
• Molar Refractivity: 42.6732 cm^3
• Polarizability: 14.336074 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-224°C (dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false