1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one

C10H10ClNO — CID 130640099

IUPAC1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h3-6H,1-2H3
InChIKeyXYEPZIQYLKMIBT-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.88
Rot. Bonds2

About 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one

1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one (PubChem CID 130640099) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
PubChem CID130640099
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cncc(Cl)c1
InChIInChI=1S/C10H10ClNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h3-6H,1-2H3
InChIKeyXYEPZIQYLKMIBT-UHFFFAOYSA-N
XLogP2.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 105112750
1-(3-bromo-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 107944599
1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 116597517
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
1-(5-chloro-3-pyridinyl)-2-methylpropan-1-one
CID 131025177
(5-chloro-3-pyridinyl)-pyrimidin-5-ylmethanone
CID 131142428
5-chloro-N-hydroxypyridine-3-carboxamide
CID 130672064
1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 103455576
(3Z)-5-chloro-N-hydroxypyridine-3-carboximidoyl chloride
CID 87664008
5-chloro-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 175903314
3,5-dichloropyridine;ethane
CID 142010125
5-chloro-N-(2-hydroxyethyl)-N-propylpyridine-3-carboxamide
CID 70463058

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one (CID 130640099) is 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cncc(Cl)c1.
What is the InChIKey of 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The InChIKey is XYEPZIQYLKMIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7(2)3-10(13)8-4-9(11)6-12-5-8/h3-6H,1-2H3.
What are the key properties of 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one has a molecular weight of 195.65 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130640099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).