6-methoxy-3H-benzotriazole-5-carboxylic acid

C8H7N3O3 — CID 135741234

IUPAC6-methoxy-3H-benzotriazole-5-carboxylic acid
SMILESCOc1cc2nn[nH]c2cc1C(=O)O
InChIInChI=1S/C8H7N3O3/c1-14-7-3-6-5(9-11-10-6)2-4(7)8(12)13/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyGILWQWDMFSVMCL-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.66
Rot. Bonds2

About 6-methoxy-3H-benzotriazole-5-carboxylic acid

6-methoxy-3H-benzotriazole-5-carboxylic acid (PubChem CID 135741234) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 6-methoxy-3H-benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-3H-benzotriazole-5-carboxylic acid
PubChem CID135741234
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name6-methoxy-3H-benzotriazole-5-carboxylic acid
SMILESCOc1cc2nn[nH]c2cc1C(=O)O
InChIInChI=1S/C8H7N3O3/c1-14-7-3-6-5(9-11-10-6)2-4(7)8(12)13/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKeyGILWQWDMFSVMCL-UHFFFAOYSA-N
XLogP0.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-methoxy-1H-benzotriazole-5-carboxylate
CID 101015
6-Methoxy-1H-benzotriazole-5-carboxylic acid
CID 101018
Methyl 6-methoxy-1H-1,2,3-benzotriazole-5-carboxylate
CID 135562678
N-(1-ethylazonan-3-yl)-6-methoxy-3H-benzotriazole-5-carboxamide
CID 135511964
Starbld0023192
CID 135671451
methyl 6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylate
CID 170962366
6-(2,2-difluoroethoxy)-3H-benzotriazole-5-carboxylic acid
CID 170962449
6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylic acid
CID 174207229
methyl 6-(2,2-difluoroethoxy)-2H-benzotriazole-5-carboxylate
CID 174208336
5-(2-ethoxy-2-oxoethoxy)-2H-benzotriazole-4-carboxylic acid
CID 20036122
5-methoxy-2H-benzotriazole-4-carboxylic acid
CID 20036151
6-methoxy-2H-benzotriazole-5-carboxamide
CID 21223386

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3H-benzotriazole-5-carboxylic acid?
The IUPAC name of 6-methoxy-3H-benzotriazole-5-carboxylic acid (CID 135741234) is 6-methoxy-3H-benzotriazole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-3H-benzotriazole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-3H-benzotriazole-5-carboxylic acid is COc1cc2nn[nH]c2cc1C(=O)O.
What is the InChIKey of 6-methoxy-3H-benzotriazole-5-carboxylic acid?
The InChIKey is GILWQWDMFSVMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-14-7-3-6-5(9-11-10-6)2-4(7)8(12)13/h2-3H,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 6-methoxy-3H-benzotriazole-5-carboxylic acid?
6-methoxy-3H-benzotriazole-5-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3H-benzotriazole-5-carboxylic acid is sourced from PubChem (CID 135741234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).