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

• ChemBase ID: 122567
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C12H13N3O3/c1-18-11(16)7-4-8-15-12(17)9-5-2-3-6-10(9)13-14-15/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: RGWUXRWFVZUABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216920
• PubChem CID: 16422151

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1622117
• LogD (pH = 7.4): 2.1622117
• Log P: 2.1622117
• Molar Refractivity: 68.3859 cm^3
• Polarizability: 24.14091 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true