2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid

C14H9N3O4 — CID 67391160

IUPAC2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1-n1nnc2ccccc21
InChIInChI=1S/C14H9N3O4/c18-13(19)8-4-3-5-9(14(20)21)12(8)17-11-7-2-1-6-10(11)15-16-17/h1-7H,(H,18,19)(H,20,21)
InChIKeyCCQPRLUWTOAOCK-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.82
Rot. Bonds3

About 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid

2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 67391160) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID67391160
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1-n1nnc2ccccc21
InChIInChI=1S/C14H9N3O4/c18-13(19)8-4-3-5-9(14(20)21)12(8)17-11-7-2-1-6-10(11)15-16-17/h1-7H,(H,18,19)(H,20,21)
InChIKeyCCQPRLUWTOAOCK-UHFFFAOYSA-N
XLogP1.82
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzotriazol-1-yl)benzoic acid
CID 63942082
3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 113269774
methyl 2-(benzotriazol-1-yl)-3-iodobenzoate
CID 122697713
5-amino-2-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 114090505
3-(4-bromophenyl)benzotriazole-4-carboxylic acid
CID 112576593
1-(10-phenylanthracen-9-yl)benzotriazole
CID 87098242
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
CID 167223019
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
CID 4014601
1-(2,6-dichloro-4-fluorophenyl)benzotriazole-4-carboxylic acid
CID 83078777
4-(benzotriazol-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81053311
3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
CID 77013865

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid (CID 67391160) is 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is CCQPRLUWTOAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13(19)8-4-3-5-9(14(20)21)12(8)17-11-7-2-1-6-10(11)15-16-17/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid?
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67391160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).