3-(5-chloro-3-pyridinyl)butanoic acid

C9H10ClNO2 — CID 84669087

IUPAC3-(5-chloro-3-pyridinyl)butanoic acid
SMILESCC(CC(=O)O)c1cncc(Cl)c1
InChIInChI=1S/C9H10ClNO2/c1-6(2-9(12)13)7-3-8(10)5-11-4-7/h3-6H,2H2,1H3,(H,12,13)
InChIKeyBCNJNYVAGLXPOT-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.31
Rot. Bonds3

About 3-(5-chloro-3-pyridinyl)butanoic acid

3-(5-chloro-3-pyridinyl)butanoic acid (PubChem CID 84669087) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-(5-chloro-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-pyridinyl)butanoic acid
PubChem CID84669087
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name3-(5-chloro-3-pyridinyl)butanoic acid
SMILESCC(CC(=O)O)c1cncc(Cl)c1
InChIInChI=1S/C9H10ClNO2/c1-6(2-9(12)13)7-3-8(10)5-11-4-7/h3-6H,2H2,1H3,(H,12,13)
InChIKeyBCNJNYVAGLXPOT-UHFFFAOYSA-N
XLogP2.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(5-chloro-3-pyridinyl)propanoic acid
CID 84669672
4-amino-3-(5-chloro-3-pyridinyl)butanoic acid
CID 84680612
3-butan-2-yl-5-chloropyridine
CID 123919361
3-(3-chlorophenyl)butanoic acid
CID 71683749
3-(5-chloro-3-pyridinyl)butanal
CID 57229106
(1S)-1-(5-chloro-3-pyridinyl)ethanol
CID 171991494
3-[5-(3-chloro-4-methoxyphenyl)-3-pyridinyl]butanoic acid
CID 110447484
3-(3-chloroimidazo[1,5-a]pyridin-7-yl)butanoic acid
CID 83842810
1-(5-chloro-3-pyridinyl)-2-(methylamino)ethanol
CID 84660765
(1R,2R)-1-amino-1-(5-chloro-3-pyridinyl)propan-2-ol
CID 55270497
(1S,2S)-1-amino-1-(5-chloro-3-pyridinyl)propan-2-ol
CID 131023913
3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
CID 82543129

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-pyridinyl)butanoic acid?
The IUPAC name of 3-(5-chloro-3-pyridinyl)butanoic acid (CID 84669087) is 3-(5-chloro-3-pyridinyl)butanoic acid.
What is the SMILES notation for 3-(5-chloro-3-pyridinyl)butanoic acid?
The canonical SMILES for 3-(5-chloro-3-pyridinyl)butanoic acid is CC(CC(=O)O)c1cncc(Cl)c1.
What is the InChIKey of 3-(5-chloro-3-pyridinyl)butanoic acid?
The InChIKey is BCNJNYVAGLXPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(2-9(12)13)7-3-8(10)5-11-4-7/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of 3-(5-chloro-3-pyridinyl)butanoic acid?
3-(5-chloro-3-pyridinyl)butanoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-pyridinyl)butanoic acid is sourced from PubChem (CID 84669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).