6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid

C13H9ClN4O2 — CID 11300708

IUPAC6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid
SMILESNc1cc(C(=O)O)c2nn(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C13H9ClN4O2/c14-10-9(15)6-8(13(19)20)11-12(10)17-18(16-11)7-4-2-1-3-5-7/h1-6H,15H2,(H,19,20)
InChIKeyRAQRKWNYZYLMLJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.35
Rot. Bonds2

About 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid

6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid (PubChem CID 11300708) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid
PubChem CID11300708
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid
SMILESNc1cc(C(=O)O)c2nn(-c3ccccc3)nc2c1Cl
InChIInChI=1S/C13H9ClN4O2/c14-10-9(15)6-8(13(19)20)11-12(10)17-18(16-11)7-4-2-1-3-5-7/h1-6H,15H2,(H,19,20)
InChIKeyRAQRKWNYZYLMLJ-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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Related Compounds

6,7-Dichloro-2-phenyl-2h-benzotriazole-4-carboxylic acid
CID 12141296
Phenyl-2h-benzotriazole-4-carboxylic acid
CID 129763307
6-Amino-7-chloro-2-(2-hydroxyphenyl)-2h-benzotriazole-4-carboxylic acid
CID 129875463
6-Amino-7-chloro-2-(2-hydroxy-5-nitrophenyl)-2 h-benzotriazole-4-carboxylic acid
CID 129875597
6-Amino-7-chloro-2-(5-chloro-2-hydroxyphenyl)-2 h-benzotriazole-4-carboxylic acid methyl ester
CID 129875686
6-Amino-7-chloro-2-(2-hydroxy-5-nitrophenyl)-2 h-benzotriazole-4-carboxylic acid methyl ester
CID 129875711
6-Amino-2-(5-chloro-2-hydroxyphenyl)-2 h-benzotriazole-4-carboxylic acid
CID 129875740
6-Amino-7-chloro-2-(2-hydroxy-4-nitrophenyl)-2 h-benzotriazole-4-carboxylic acid
CID 129875787
6-Amino-7-chloro-2-(2-methoxy-phenyl)-2 h-benzotriazole-4-carboxylic acid
CID 129875794
6-Amino-7-chloro-2-(2-hydroxyphenyl)-2 h-benzotriazole-4-carboxylic acid methyl ester
CID 129875840
6-Acetylamino-7-chloro-2-(2-hydroxyphenyl)-2 h-benzotriazole-4-carboxylic acid
CID 129875884
6-Amino-2-(4-amino-2-hydroxyphenyl)-7-chloro-2 h-benzotriazole-4-carboxylic acid
CID 129875898

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid?
The IUPAC name of 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid (CID 11300708) is 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid is Nc1cc(C(=O)O)c2nn(-c3ccccc3)nc2c1Cl.
What is the InChIKey of 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid?
The InChIKey is RAQRKWNYZYLMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-10-9(15)6-8(13(19)20)11-12(10)17-18(16-11)7-4-2-1-3-5-7/h1-6H,15H2,(H,19,20).
What are the key properties of 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid?
6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic 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 6-amino-7-chloro-2-phenylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 11300708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).