1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid

C11H11N3O4 — CID 113331954

IUPAC1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
SMILESCOC(=O)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C11H11N3O4/c1-18-9(15)5-6-14-8-4-2-3-7(11(16)17)10(8)12-13-14/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeySYPPIXYZUIYAJX-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.69
Rot. Bonds4

About 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid

1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid (PubChem CID 113331954) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
PubChem CID113331954
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
SMILESCOC(=O)CCn1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C11H11N3O4/c1-18-9(15)5-6-14-8-4-2-3-7(11(16)17)10(8)12-13-14/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeySYPPIXYZUIYAJX-UHFFFAOYSA-N
XLogP0.69
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-[(2-methoxyphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541602
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-[(1-methylimidazol-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541896
1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 104762129
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid (CID 113331954) is 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid is COC(=O)CCn1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid?
The InChIKey is SYPPIXYZUIYAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-18-9(15)5-6-14-8-4-2-3-7(11(16)17)10(8)12-13-14/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid?
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 113331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).