3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid

C8H5Cl2NO3 — CID 170886990

IUPAC3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NO3/c9-5-1-4(3-11-8(5)10)6(12)2-7(13)14/h1,3H,2H2,(H,13,14)
InChIKeyHDTLCIFBCAOETN-UHFFFAOYSA-N
MW234.04 g/mol
LogP2.05
Rot. Bonds3

About 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid

3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid (PubChem CID 170886990) has the molecular formula C8H5Cl2NO3 and a molecular weight of 234.04 g/mol. Its IUPAC name is 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
PubChem CID170886990
Molecular FormulaC8H5Cl2NO3
Molecular Weight234.04 g/mol
Exact Mass232.96
IUPAC Name3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl2NO3/c9-5-1-4(3-11-8(5)10)6(12)2-7(13)14/h1,3H,2H2,(H,13,14)
InChIKeyHDTLCIFBCAOETN-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
CID 158860018
CID 158860018
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
N-[2-(carbamoylamino)ethyl]-5,6-dichloropyridine-3-carboxamide
CID 78995207
5-[(5,6-dichloropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 82683416
4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
CID 43240294
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 9231039
5,6-dichloro-N-(3-methylsulfanylpropyl)pyridine-3-carboxamide
CID 63964074
5,6-dichloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 80717032
N-(2-bromoprop-2-enyl)-5,6-dichloropyridine-3-carboxamide
CID 47439184
5,6-dichloro-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 79027668

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid (CID 170886990) is 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid?
The InChIKey is HDTLCIFBCAOETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO3/c9-5-1-4(3-11-8(5)10)6(12)2-7(13)14/h1,3H,2H2,(H,13,14).
What are the key properties of 3-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid?
3-(5,6-dichloro-3-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-(5,6-dichloro-3-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 170886990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).