3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid

C13H9ClN4O2 — CID 28690758

IUPAC3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
SMILESNc1cc2nn(-c3cccc(C(=O)O)c3)nc2cc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-9-5-11-12(6-10(9)15)17-18(16-11)8-3-1-2-7(4-8)13(19)20/h1-6H,15H2,(H,19,20)
InChIKeyQLUFPYBOIXPPBE-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.35
Rot. Bonds2

About 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid

3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid (PubChem CID 28690758) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
PubChem CID28690758
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
SMILESNc1cc2nn(-c3cccc(C(=O)O)c3)nc2cc1Cl
InChIInChI=1S/C13H9ClN4O2/c14-9-5-11-12(6-10(9)15)17-18(16-11)8-3-1-2-7(4-8)13(19)20/h1-6H,15H2,(H,19,20)
InChIKeyQLUFPYBOIXPPBE-UHFFFAOYSA-N
XLogP2.35
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid?
The IUPAC name of 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid (CID 28690758) is 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid is Nc1cc2nn(-c3cccc(C(=O)O)c3)nc2cc1Cl.
What is the InChIKey of 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid?
The InChIKey is QLUFPYBOIXPPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-9-5-11-12(6-10(9)15)17-18(16-11)8-3-1-2-7(4-8)13(19)20/h1-6H,15H2,(H,19,20).
What are the key properties of 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid?
3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid has a molecular weight of 288.69 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid is sourced from PubChem (CID 28690758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).