3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid

C12H13N3O4 — CID 114283833

IUPAC3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
SMILESCCC(C(=O)OC)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O4/c1-3-9(12(18)19-2)15-10-7(11(16)17)5-4-6-8(10)13-14-15/h4-6,9H,3H2,1-2H3,(H,16,17)
InChIKeyQVNFCBYGCAGBCY-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.25
Rot. Bonds4

About 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid

3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid (PubChem CID 114283833) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
PubChem CID114283833
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
SMILESCCC(C(=O)OC)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O4/c1-3-9(12(18)19-2)15-10-7(11(16)17)5-4-6-8(10)13-14-15/h4-6,9H,3H2,1-2H3,(H,16,17)
InChIKeyQVNFCBYGCAGBCY-UHFFFAOYSA-N
XLogP1.25
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
CID 112576654
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115931890
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
CID 82202502

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid (CID 114283833) is 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid is CCC(C(=O)OC)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid?
The InChIKey is QVNFCBYGCAGBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-9(12(18)19-2)15-10-7(11(16)17)5-4-6-8(10)13-14-15/h4-6,9H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid?
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 114283833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).