3-amino-5-azido-2-(4-chlorophenyl)benzoic acid

C13H9ClN4O2 — CID 163714336

IUPAC3-amino-5-azido-2-(4-chlorophenyl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(N)c(-c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClN4O2/c14-8-3-1-7(2-4-8)12-10(13(19)20)5-9(17-18-16)6-11(12)15/h1-6H,15H2,(H,19,20)
InChIKeyKMAFHWUBUOWYCW-UHFFFAOYSA-N
MW288.69 g/mol
LogP4.23
Rot. Bonds3

About 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid

3-amino-5-azido-2-(4-chlorophenyl)benzoic acid (PubChem CID 163714336) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid.

Molecular Properties

Compound Name3-amino-5-azido-2-(4-chlorophenyl)benzoic acid
PubChem CID163714336
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name3-amino-5-azido-2-(4-chlorophenyl)benzoic acid
SMILES[N-]=[N+]=Nc1cc(N)c(-c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C13H9ClN4O2/c14-8-3-1-7(2-4-8)12-10(13(19)20)5-9(17-18-16)6-11(12)15/h1-6H,15H2,(H,19,20)
InChIKeyKMAFHWUBUOWYCW-UHFFFAOYSA-N
XLogP4.23
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid?
The IUPAC name of 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid (CID 163714336) is 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid.
What is the SMILES notation for 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid?
The canonical SMILES for 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid is [N-]=[N+]=Nc1cc(N)c(-c2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid?
The InChIKey is KMAFHWUBUOWYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-8-3-1-7(2-4-8)12-10(13(19)20)5-9(17-18-16)6-11(12)15/h1-6H,15H2,(H,19,20).
What are the key properties of 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid?
3-amino-5-azido-2-(4-chlorophenyl)benzoic acid has a molecular weight of 288.69 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-azido-2-(4-chlorophenyl)benzoic acid is sourced from PubChem (CID 163714336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).