3-(2,5-dichloroquinolin-6-yl)propanoic acid

C12H9Cl2NO2 — CID 117428226

IUPAC3-(2,5-dichloroquinolin-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2nc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NO2/c13-10-5-3-8-9(15-10)4-1-7(12(8)14)2-6-11(16)17/h1,3-5H,2,6H2,(H,16,17)
InChIKeyQVVAXGXQCLGDPZ-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.56
Rot. Bonds3

About 3-(2,5-dichloroquinolin-6-yl)propanoic acid

3-(2,5-dichloroquinolin-6-yl)propanoic acid (PubChem CID 117428226) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is 3-(2,5-dichloroquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloroquinolin-6-yl)propanoic acid
PubChem CID117428226
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Name3-(2,5-dichloroquinolin-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2nc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2NO2/c13-10-5-3-8-9(15-10)4-1-7(12(8)14)2-6-11(16)17/h1,3-5H,2,6H2,(H,16,17)
InChIKeyQVVAXGXQCLGDPZ-UHFFFAOYSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(2,5-dichloroquinolin-6-yl)propanoic 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-(2,5-dichloroquinolin-6-yl)propanoic acid?
The IUPAC name of 3-(2,5-dichloroquinolin-6-yl)propanoic acid (CID 117428226) is 3-(2,5-dichloroquinolin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dichloroquinolin-6-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dichloroquinolin-6-yl)propanoic acid is O=C(O)CCc1ccc2nc(Cl)ccc2c1Cl.
What is the InChIKey of 3-(2,5-dichloroquinolin-6-yl)propanoic acid?
The InChIKey is QVVAXGXQCLGDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c13-10-5-3-8-9(15-10)4-1-7(12(8)14)2-6-11(16)17/h1,3-5H,2,6H2,(H,16,17).
What are the key properties of 3-(2,5-dichloroquinolin-6-yl)propanoic acid?
3-(2,5-dichloroquinolin-6-yl)propanoic acid has a molecular weight of 270.12 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloroquinolin-6-yl)propanoic acid is sourced from PubChem (CID 117428226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).