methyl 3-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoate

• ChemBase ID: 122508
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C11H11N3O3/c1-17-10(15)6-7-14-11(16)8-4-2-3-5-9(8)12-13-14/h2-5H,6-7H2,1H3
• InChIKey: AMJYYJLDFSOBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• Synonyms: methyl 3-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)propanoate

Database IDs

• PubChem SID: 162216861
• PubChem CID: 16394973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8735504
• LogD (pH = 7.4): 1.8735504
• Log P: 1.8735504
• Molar Refractivity: 63.6309 cm^3
• Polarizability: 22.31481 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true