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

C11H11N3O4 — CID 112576662

IUPAC3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
SMILESCOC(=O)C(C)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H11N3O4/c1-6(11(17)18-2)14-9-7(10(15)16)4-3-5-8(9)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKeySQLJELXABQMJEN-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.86
Rot. Bonds3

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

3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid (PubChem CID 112576662) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
PubChem CID112576662
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
SMILESCOC(=O)C(C)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H11N3O4/c1-6(11(17)18-2)14-9-7(10(15)16)4-3-5-8(9)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKeySQLJELXABQMJEN-UHFFFAOYSA-N
XLogP0.86
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
CID 112576654
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
2-cyclopropyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933092
3-(1-imidazol-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115931890
2-(3-propan-2-ylbenzotriazol-4-yl)propanoic acid
CID 83895523
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-methylbenzotriazole-4-carboxamide
CID 130625825

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid (CID 112576662) is 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid is COC(=O)C(C)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid?
The InChIKey is SQLJELXABQMJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6(11(17)18-2)14-9-7(10(15)16)4-3-5-8(9)12-13-14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid?
3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).