2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid

C15H12ClNO3 — CID 13408180

IUPAC2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid
SMILESNc1c(CC(=O)O)ccc(Cl)c1C(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-11-7-6-10(8-12(18)19)14(17)13(11)15(20)9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,19)
InChIKeyQXXLWWRWJAXJNE-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid

2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid (PubChem CID 13408180) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid
PubChem CID13408180
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid
SMILESNc1c(CC(=O)O)ccc(Cl)c1C(=O)c1ccccc1
InChIInChI=1S/C15H12ClNO3/c16-11-7-6-10(8-12(18)19)14(17)13(11)15(20)9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,19)
InChIKeyQXXLWWRWJAXJNE-UHFFFAOYSA-N
XLogP2.78
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic 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 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid?
The IUPAC name of 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid (CID 13408180) is 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid?
The canonical SMILES for 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid is Nc1c(CC(=O)O)ccc(Cl)c1C(=O)c1ccccc1.
What is the InChIKey of 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid?
The InChIKey is QXXLWWRWJAXJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-11-7-6-10(8-12(18)19)14(17)13(11)15(20)9-4-2-1-3-5-9/h1-7H,8,17H2,(H,18,19).
What are the key properties of 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid?
2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid has a molecular weight of 289.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-benzoyl-4-chlorophenyl)acetic acid is sourced from PubChem (CID 13408180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).