3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one

C11H14N4O — CID 104523257

IUPAC3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CN)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N4O/c1-11(2,7-12)15-10(16)8-5-3-4-6-9(8)13-14-15/h3-6H,7,12H2,1-2H3
InChIKeyLJRKQRYTOIRNRZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.49
Rot. Bonds2

About 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one

3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one (PubChem CID 104523257) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
PubChem CID104523257
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
SMILESCC(C)(CN)n1nnc2ccccc2c1=O
InChIInChI=1S/C11H14N4O/c1-11(2,7-12)15-10(16)8-5-3-4-6-9(8)13-14-15/h3-6H,7,12H2,1-2H3
InChIKeyLJRKQRYTOIRNRZ-UHFFFAOYSA-N
XLogP0.49
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
3-[2-(aminomethyl)cyclohexyl]-1,2,3-benzotriazin-4-one
CID 43589270
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one
CID 163368271
2,2-dimethyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 65247808
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[2-(aminomethyl)-5-methylcyclohexyl]-1,2,3-benzotriazin-4-one
CID 43589272
3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one (CID 104523257) is 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one is CC(C)(CN)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is LJRKQRYTOIRNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-11(2,7-12)15-10(16)8-5-3-4-6-9(8)13-14-15/h3-6H,7,12H2,1-2H3.
What are the key properties of 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one?
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 218.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 104523257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).