3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid

C8H5Cl2NO3 — CID 170887177

IUPAC3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C8H5Cl2NO3/c9-4-2-11-3-5(10)8(4)6(12)1-7(13)14/h2-3H,1H2,(H,13,14)
InChIKeyGSDSEOKGDATPHE-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.05
Rot. Bonds3

About 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid

3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid (PubChem CID 170887177) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid
PubChem CID170887177
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1c(Cl)cncc1Cl
InChIInChI=1S/C8H5Cl2NO3/c9-4-2-11-3-5(10)8(4)6(12)1-7(13)14/h2-3H,1H2,(H,13,14)
InChIKeyGSDSEOKGDATPHE-UHFFFAOYSA-N
XLogP2.05
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.04
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,5-dichloro-4-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

3,5-dichloro-N-hydroxypyridine-4-carboxamide;hydrochloride
CID 175522535
3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
CID 170886990
1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone
CID 134466407
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
1-(3,5-dichloro-4-pyridinyl)-2-[methyl(3,3,3-trifluoropropyl)amino]ethanone
CID 144911048
3-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 170887256
nitroso 3,5-dichloropyridine-4-carboxylate
CID 175364088
3,5-dichloro-N-[[4-(2-hydroxyethyl)phenyl]methyl]pyridine-4-carboxamide
CID 22601457
N-[(3,5-dichloro-4-pyridinyl)methyl]propanamide
CID 69277487
1-(3,5-dichloro-4-pyridinyl)-2-[methyl(spiro[2.5]octan-6-ylmethyl)amino]ethanone
CID 134466089
3-oxo-3-pyrimidin-2-ylpropanoic acid
CID 55266074
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid (CID 170887177) is 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid?
The InChIKey is GSDSEOKGDATPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c9-4-2-11-3-5(10)8(4)6(12)1-7(13)14/h2-3H,1H2,(H,13,14).
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid?
3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid has a molecular weight of 234.04 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 170887177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).