4-(2-chloroquinolin-3-yl)butanoic acid

C13H12ClNO2 — CID 116985219

IUPAC4-(2-chloroquinolin-3-yl)butanoic acid
SMILESO=C(O)CCCc1cc2ccccc2nc1Cl
InChIInChI=1S/C13H12ClNO2/c14-13-10(5-3-7-12(16)17)8-9-4-1-2-6-11(9)15-13/h1-2,4,6,8H,3,5,7H2,(H,16,17)
InChIKeyCUSRDFNVBMTGRP-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.30
Rot. Bonds4

About 4-(2-chloroquinolin-3-yl)butanoic acid

4-(2-chloroquinolin-3-yl)butanoic acid (PubChem CID 116985219) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(2-chloroquinolin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-chloroquinolin-3-yl)butanoic acid
PubChem CID116985219
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-(2-chloroquinolin-3-yl)butanoic acid
SMILESO=C(O)CCCc1cc2ccccc2nc1Cl
InChIInChI=1S/C13H12ClNO2/c14-13-10(5-3-7-12(16)17)8-9-4-1-2-6-11(9)15-13/h1-2,4,6,8H,3,5,7H2,(H,16,17)
InChIKeyCUSRDFNVBMTGRP-UHFFFAOYSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.30
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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Related Compounds

2-(2-chloroquinolin-3-yl)ethanol
CID 116985217
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
3-(2-chloroquinolin-3-yl)-N-methylpropan-1-amine
CID 116985191
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801
3-benzyl-2-chloroquinoline
CID 14001237
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
(2-chloroquinolin-3-yl)methanamine
CID 71748539
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
2-chloro-3-(3-piperazin-1-ylpropyl)quinoline
CID 170868283
1-chloro-2-ethylacridine
CID 174720098
3-(3-hydroxypropyl)quinoline-2-carboxamide
CID 173116844
4-(7-chloro-3-hydroxynaphthalen-2-yl)butanoic acid
CID 117416110

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinolin-3-yl)butanoic acid?
The IUPAC name of 4-(2-chloroquinolin-3-yl)butanoic acid (CID 116985219) is 4-(2-chloroquinolin-3-yl)butanoic acid.
What is the SMILES notation for 4-(2-chloroquinolin-3-yl)butanoic acid?
The canonical SMILES for 4-(2-chloroquinolin-3-yl)butanoic acid is O=C(O)CCCc1cc2ccccc2nc1Cl.
What is the InChIKey of 4-(2-chloroquinolin-3-yl)butanoic acid?
The InChIKey is CUSRDFNVBMTGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-13-10(5-3-7-12(16)17)8-9-4-1-2-6-11(9)15-13/h1-2,4,6,8H,3,5,7H2,(H,16,17).
What are the key properties of 4-(2-chloroquinolin-3-yl)butanoic acid?
4-(2-chloroquinolin-3-yl)butanoic acid has a molecular weight of 249.70 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinolin-3-yl)butanoic acid is sourced from PubChem (CID 116985219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).