2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid

C13H12ClNO2 — CID 84633593

IUPAC2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid
SMILESCc1cc(C)c2nc(Cl)c(CC(=O)O)cc2c1
InChIInChI=1S/C13H12ClNO2/c1-7-3-8(2)12-9(4-7)5-10(6-11(16)17)13(14)15-12/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyJGAFDKPSYNABDB-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.13
Rot. Bonds2

About 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid

2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid (PubChem CID 84633593) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid
PubChem CID84633593
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid
SMILESCc1cc(C)c2nc(Cl)c(CC(=O)O)cc2c1
InChIInChI=1S/C13H12ClNO2/c1-7-3-8(2)12-9(4-7)5-10(6-11(16)17)13(14)15-12/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyJGAFDKPSYNABDB-UHFFFAOYSA-N
XLogP3.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid?
The IUPAC name of 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid (CID 84633593) is 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid is Cc1cc(C)c2nc(Cl)c(CC(=O)O)cc2c1.
What is the InChIKey of 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid?
The InChIKey is JGAFDKPSYNABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-7-3-8(2)12-9(4-7)5-10(6-11(16)17)13(14)15-12/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid?
2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid has a molecular weight of 249.70 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid is sourced from PubChem (CID 84633593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).