3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid

C8H6ClNO3 — CID 55267358

IUPAC3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H6ClNO3/c9-7-2-1-5(4-10-7)6(11)3-8(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyAOOOAUGAULVQBV-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.39
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid

3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid (PubChem CID 55267358) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
PubChem CID55267358
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C8H6ClNO3/c9-7-2-1-5(4-10-7)6(11)3-8(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyAOOOAUGAULVQBV-UHFFFAOYSA-N
XLogP1.39
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(6-chloro-3-pyridinyl)-3-oxopropanoic 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-amino-1-(6-chloro-3-pyridinyl)ethanone;hydrochloride
CID 88879940
1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
CID 90363391
3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid
CID 151348465
3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
CID 170886990
6-chloropyridine-3-carboxylate
CID 6933309
6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;hydrochloride
CID 158925044
3-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 64670517
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
6-chloropyridine-3-carboxamide;dihydrochloride
CID 87764201
1-(6-chloro-3-pyridinyl)-2-(4-methoxyphenoxy)ethanone
CID 57391481
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863
3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid (CID 55267358) is 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid?
The InChIKey is AOOOAUGAULVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-7-2-1-5(4-10-7)6(11)3-8(12)13/h1-2,4H,3H2,(H,12,13).
What are the key properties of 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid?
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid has a molecular weight of 199.59 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 55267358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).