3-chloro-3-pyridin-2-ylpropanoic acid

C8H8ClNO2 — CID 82366804

IUPAC3-chloro-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)CC(Cl)c1ccccn1
InChIInChI=1S/C8H8ClNO2/c9-6(5-8(11)12)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12)
InChIKeyRKWKSZLYCNTKKY-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.84
Rot. Bonds3

About 3-chloro-3-pyridin-2-ylpropanoic acid

3-chloro-3-pyridin-2-ylpropanoic acid (PubChem CID 82366804) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 3-chloro-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-chloro-3-pyridin-2-ylpropanoic acid
PubChem CID82366804
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name3-chloro-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)CC(Cl)c1ccccn1
InChIInChI=1S/C8H8ClNO2/c9-6(5-8(11)12)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12)
InChIKeyRKWKSZLYCNTKKY-UHFFFAOYSA-N
XLogP1.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-3-pyridin-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyridin-2-ylbutanedioic acid
CID 67462885
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
3-chloro-3-phenylpropanoic acid
CID 22742526
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
4-(diethylamino)-4-oxo-3-pyridin-2-ylbutanoic acid
CID 112516163
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
4-methyl-5-phenyl-3-pyridin-2-ylpentanoic acid
CID 54055770
3-pyridin-2-yl-3-(2H-tetrazol-5-yl)propanoic acid
CID 82127415
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
CID 81399842
N-(2-chloro-2-pyridin-2-ylethyl)aniline
CID 154635995

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 3-chloro-3-pyridin-2-ylpropanoic acid (CID 82366804) is 3-chloro-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 3-chloro-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 3-chloro-3-pyridin-2-ylpropanoic acid is O=C(O)CC(Cl)c1ccccn1.
What is the InChIKey of 3-chloro-3-pyridin-2-ylpropanoic acid?
The InChIKey is RKWKSZLYCNTKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-6(5-8(11)12)7-3-1-2-4-10-7/h1-4,6H,5H2,(H,11,12).
What are the key properties of 3-chloro-3-pyridin-2-ylpropanoic acid?
3-chloro-3-pyridin-2-ylpropanoic acid has a molecular weight of 185.61 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 82366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).