2-chloro-1-pyridin-3-ylbutan-1-one

C9H10ClNO — CID 19779673

IUPAC2-chloro-1-pyridin-3-ylbutan-1-one
SMILESCCC(Cl)C(=O)c1cccnc1
InChIInChI=1S/C9H10ClNO/c1-2-8(10)9(12)7-4-3-5-11-6-7/h3-6,8H,2H2,1H3
InChIKeyVMFWPDVTYZBONS-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.28
Rot. Bonds3

About 2-chloro-1-pyridin-3-ylbutan-1-one

2-chloro-1-pyridin-3-ylbutan-1-one (PubChem CID 19779673) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 2-chloro-1-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name2-chloro-1-pyridin-3-ylbutan-1-one
PubChem CID19779673
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name2-chloro-1-pyridin-3-ylbutan-1-one
SMILESCCC(Cl)C(=O)c1cccnc1
InChIInChI=1S/C9H10ClNO/c1-2-8(10)9(12)7-4-3-5-11-6-7/h3-6,8H,2H2,1H3
InChIKeyVMFWPDVTYZBONS-UHFFFAOYSA-N
XLogP2.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
methyl (2R)-2-bromo-3-oxo-3-pyridin-3-ylpropanoate
CID 124581778
iodoethane;pyridine-3-carboxylic acid
CID 158495952
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
1-pyridin-3-ylethanone;hydrochloride
CID 69233376
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
1-pyridin-3-ylpentan-1-one
CID 12648543
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
2-(4-chlorophenoxy)-1-pyridin-3-ylhexan-1-one
CID 19817135
(2,6-dichlorophenyl)-pyridin-3-ylmethanone
CID 14249700
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyridin-3-ylbutan-1-one?
The IUPAC name of 2-chloro-1-pyridin-3-ylbutan-1-one (CID 19779673) is 2-chloro-1-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 2-chloro-1-pyridin-3-ylbutan-1-one?
The canonical SMILES for 2-chloro-1-pyridin-3-ylbutan-1-one is CCC(Cl)C(=O)c1cccnc1.
What is the InChIKey of 2-chloro-1-pyridin-3-ylbutan-1-one?
The InChIKey is VMFWPDVTYZBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-2-8(10)9(12)7-4-3-5-11-6-7/h3-6,8H,2H2,1H3.
What are the key properties of 2-chloro-1-pyridin-3-ylbutan-1-one?
2-chloro-1-pyridin-3-ylbutan-1-one has a molecular weight of 183.64 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 19779673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).