(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one

C11H12FNO — CID 103447512

IUPAC(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FNO/c1-3-8(4-2)11(14)9-5-10(12)7-13-6-9/h3,5-7H,4H2,1-2H3/b8-3-
InChIKeyHVSGJNWRTFBOLT-BAQGIRSFSA-N
MW193.22 g/mol
LogP2.76
Rot. Bonds3

About (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one

(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one (PubChem CID 103447512) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
PubChem CID103447512
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one
SMILESC/C=C(/CC)C(=O)c1cncc(F)c1
InChIInChI=1S/C11H12FNO/c1-3-8(4-2)11(14)9-5-10(12)7-13-6-9/h3,5-7H,4H2,1-2H3/b8-3-
InChIKeyHVSGJNWRTFBOLT-BAQGIRSFSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.76
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

Metyrapone
CID 4174
3-Acetylpyridine
CID 9589
4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
N,N-Diethylnicotinamide
CID 5497
4-Benzoylpyridine
CID 26731
Phenyl-3-pyridinylmethanone
CID 21540
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
3-Acetyl-6-methylpyridine
CID 95292
5,8-Isoquinolinedione
CID 5766
5-Methylpyridine-3-carbaldehyde
CID 14141158
2-Fluoro-5-formylpyridine
CID 16414246
Ethanedione, di-3-pyridinyl-
CID 260384

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one?
The IUPAC name of (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one (CID 103447512) is (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one?
The canonical SMILES for (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one is C/C=C(/CC)C(=O)c1cncc(F)c1.
What is the InChIKey of (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one?
The InChIKey is HVSGJNWRTFBOLT-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H12FNO/c1-3-8(4-2)11(14)9-5-10(12)7-13-6-9/h3,5-7H,4H2,1-2H3/b8-3-.
What are the key properties of (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one?
(Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one has a molecular weight of 193.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-1-(5-fluoro-3-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 103447512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).