3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid

C11H12N4O3 — CID 112576654

IUPAC3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12N4O3/c1-6(10(16)12-2)15-9-7(11(17)18)4-3-5-8(9)13-14-15/h3-6H,1-2H3,(H,12,16)(H,17,18)
InChIKeyUCWRWNQGZUIGDA-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.44
Rot. Bonds3

About 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid

3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid (PubChem CID 112576654) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
PubChem CID112576654
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1nnc2cccc(C(=O)O)c21
InChIInChI=1S/C11H12N4O3/c1-6(10(16)12-2)15-9-7(11(17)18)4-3-5-8(9)13-14-15/h3-6H,1-2H3,(H,12,16)(H,17,18)
InChIKeyUCWRWNQGZUIGDA-UHFFFAOYSA-N
XLogP0.44
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 112577197
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-[1-(2,5-dimethylfuran-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 115931936
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-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid (CID 112576654) is 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid is CNC(=O)C(C)n1nnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid?
The InChIKey is UCWRWNQGZUIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-6(10(16)12-2)15-9-7(11(17)18)4-3-5-8(9)13-14-15/h3-6H,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid?
3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 112576654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).