3-oxo-3-pyridin-3-ylpropanoyl chloride

C8H6ClNO2 — CID 23438608

IUPAC3-oxo-3-pyridin-3-ylpropanoyl chloride
SMILESO=C(Cl)CC(=O)c1cccnc1
InChIInChI=1S/C8H6ClNO2/c9-8(12)4-7(11)6-2-1-3-10-5-6/h1-3,5H,4H2
InChIKeyUANOOJFUSIDEHK-UHFFFAOYSA-N
MW183.59 g/mol
LogP1.42
Rot. Bonds3

About 3-oxo-3-pyridin-3-ylpropanoyl chloride

3-oxo-3-pyridin-3-ylpropanoyl chloride (PubChem CID 23438608) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 3-oxo-3-pyridin-3-ylpropanoyl chloride.

Molecular Properties

Compound Name3-oxo-3-pyridin-3-ylpropanoyl chloride
PubChem CID23438608
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name3-oxo-3-pyridin-3-ylpropanoyl chloride
SMILESO=C(Cl)CC(=O)c1cccnc1
InChIInChI=1S/C8H6ClNO2/c9-8(12)4-7(11)6-2-1-3-10-5-6/h1-3,5H,4H2
InChIKeyUANOOJFUSIDEHK-UHFFFAOYSA-N
XLogP1.42
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
2-oxo-2-pyridin-3-ylethanesulfonyl chloride
CID 98464535
1,3-diphenyl-5-pyridin-3-ylpent-2-ene-1,5-dione
CID 4267792
1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 22925185
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
CID 172748531
CID 172748531
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
1-pyridin-3-ylpentan-1-one
CID 12648543
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 58626094

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-pyridin-3-ylpropanoyl chloride?
The IUPAC name of 3-oxo-3-pyridin-3-ylpropanoyl chloride (CID 23438608) is 3-oxo-3-pyridin-3-ylpropanoyl chloride.
What is the SMILES notation for 3-oxo-3-pyridin-3-ylpropanoyl chloride?
The canonical SMILES for 3-oxo-3-pyridin-3-ylpropanoyl chloride is O=C(Cl)CC(=O)c1cccnc1.
What is the InChIKey of 3-oxo-3-pyridin-3-ylpropanoyl chloride?
The InChIKey is UANOOJFUSIDEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-8(12)4-7(11)6-2-1-3-10-5-6/h1-3,5H,4H2.
What are the key properties of 3-oxo-3-pyridin-3-ylpropanoyl chloride?
3-oxo-3-pyridin-3-ylpropanoyl chloride has a molecular weight of 183.59 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-pyridin-3-ylpropanoyl chloride is sourced from PubChem (CID 23438608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).