2-(2-chloropyridine-3-carbonyl)butanoic acid

C10H10ClNO3 — CID 54180532

IUPAC2-(2-chloropyridine-3-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1cccnc1Cl
InChIInChI=1S/C10H10ClNO3/c1-2-6(10(14)15)8(13)7-4-3-5-12-9(7)11/h3-6H,2H2,1H3,(H,14,15)
InChIKeyPBLTUAGXDZKPOR-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.03
Rot. Bonds4

About 2-(2-chloropyridine-3-carbonyl)butanoic acid

2-(2-chloropyridine-3-carbonyl)butanoic acid (PubChem CID 54180532) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 2-(2-chloropyridine-3-carbonyl)butanoic acid.

Molecular Properties

Compound Name2-(2-chloropyridine-3-carbonyl)butanoic acid
PubChem CID54180532
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name2-(2-chloropyridine-3-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1cccnc1Cl
InChIInChI=1S/C10H10ClNO3/c1-2-6(10(14)15)8(13)7-4-3-5-12-9(7)11/h3-6H,2H2,1H3,(H,14,15)
InChIKeyPBLTUAGXDZKPOR-UHFFFAOYSA-N
XLogP2.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.03
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

1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
2-chloro-N-(3-ethylpentan-2-yl)pyridine-3-carboxamide
CID 63836533
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
2-(2,5-dichloropyridine-4-carbonyl)butanoic acid
CID 89312309
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile
CID 139893481
2-chloro-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 53409120

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyridine-3-carbonyl)butanoic acid?
The IUPAC name of 2-(2-chloropyridine-3-carbonyl)butanoic acid (CID 54180532) is 2-(2-chloropyridine-3-carbonyl)butanoic acid.
What is the SMILES notation for 2-(2-chloropyridine-3-carbonyl)butanoic acid?
The canonical SMILES for 2-(2-chloropyridine-3-carbonyl)butanoic acid is CCC(C(=O)O)C(=O)c1cccnc1Cl.
What is the InChIKey of 2-(2-chloropyridine-3-carbonyl)butanoic acid?
The InChIKey is PBLTUAGXDZKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-2-6(10(14)15)8(13)7-4-3-5-12-9(7)11/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2-chloropyridine-3-carbonyl)butanoic acid?
2-(2-chloropyridine-3-carbonyl)butanoic acid has a molecular weight of 227.65 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyridine-3-carbonyl)butanoic acid is sourced from PubChem (CID 54180532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).