1-(2-chloro-3-pyridinyl)but-2-en-1-one

C9H8ClNO — CID 78128433

IUPAC1-(2-chloro-3-pyridinyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccnc1Cl
InChIInChI=1S/C9H8ClNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h2-6H,1H3
InChIKeyZBIQWWQBZDVKNF-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.49
Rot. Bonds2

About 1-(2-chloro-3-pyridinyl)but-2-en-1-one

1-(2-chloro-3-pyridinyl)but-2-en-1-one (PubChem CID 78128433) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)but-2-en-1-one
PubChem CID78128433
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name1-(2-chloro-3-pyridinyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccnc1Cl
InChIInChI=1S/C9H8ClNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h2-6H,1H3
InChIKeyZBIQWWQBZDVKNF-UHFFFAOYSA-N
XLogP2.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 71726330
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
1-(2-pyridin-2-ylphenyl)but-2-en-1-one
CID 141062974
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
N-acetyl-2-chloropyridine-3-carboxamide
CID 61215997
2-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyridine
CID 144648595
S-pyridin-2-yl 2-chloropyridine-3-carbothioate
CID 71422259
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
CID 10236076

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)but-2-en-1-one?
The IUPAC name of 1-(2-chloro-3-pyridinyl)but-2-en-1-one (CID 78128433) is 1-(2-chloro-3-pyridinyl)but-2-en-1-one.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)but-2-en-1-one?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)but-2-en-1-one is CC=CC(=O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)but-2-en-1-one?
The InChIKey is ZBIQWWQBZDVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-2-4-8(12)7-5-3-6-11-9(7)10/h2-6H,1H3.
What are the key properties of 1-(2-chloro-3-pyridinyl)but-2-en-1-one?
1-(2-chloro-3-pyridinyl)but-2-en-1-one has a molecular weight of 181.62 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 78128433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).