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3-(oxan-3-yl)benzotriazole-5-carboxylic acid

C12H13N3O3 — CID 82784419

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(oxan-3-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(C3CCCOC3)c2c1
InChIInChI=1S/C12H13N3O3/c16-12(17)8-3-4-10-11(6-8)15(14-13-10)9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyDVCSOQHMZZWSGB-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.48
Rot. Bonds2

About 3-(oxan-3-yl)benzotriazole-5-carboxylic acid

3-(oxan-3-yl)benzotriazole-5-carboxylic acid (PubChem CID 82784419) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(oxan-3-yl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-yl)benzotriazole-5-carboxylic acid
PubChem CID82784419
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(oxan-3-yl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(C3CCCOC3)c2c1
InChIInChI=1S/C12H13N3O3/c16-12(17)8-3-4-10-11(6-8)15(14-13-10)9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKeyDVCSOQHMZZWSGB-UHFFFAOYSA-N
XLogP1.48
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-3-yl)benzotriazole-5-carboxylic acid (CID 82784419) is 3-(oxan-3-yl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-yl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-3-yl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(C3CCCOC3)c2c1.
What is the InChIKey of 3-(oxan-3-yl)benzotriazole-5-carboxylic acid?
The InChIKey is DVCSOQHMZZWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-12(17)8-3-4-10-11(6-8)15(14-13-10)9-2-1-5-18-7-9/h3-4,6,9H,1-2,5,7H2,(H,16,17).
What are the key properties of 3-(oxan-3-yl)benzotriazole-5-carboxylic acid?
3-(oxan-3-yl)benzotriazole-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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