5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one

C10H11NO3 — CID 54553862

IUPAC5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
SMILESCOc1c[nH]c(/C=C/C(C)=O)cc1=O
InChIInChI=1S/C10H11NO3/c1-7(12)3-4-8-5-9(13)10(14-2)6-11-8/h3-6H,1-2H3,(H,11,13)/b4-3+
InChIKeyZLUFXVDVMCIUNK-ONEGZZNKSA-N
MW193.20 g/mol
LogP0.99
Rot. Bonds3

About 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one

5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one (PubChem CID 54553862) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
PubChem CID54553862
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
SMILESCOc1c[nH]c(/C=C/C(C)=O)cc1=O
InChIInChI=1S/C10H11NO3/c1-7(12)3-4-8-5-9(13)10(14-2)6-11-8/h3-6H,1-2H3,(H,11,13)/b4-3+
InChIKeyZLUFXVDVMCIUNK-ONEGZZNKSA-N
XLogP0.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797596
2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797621
4,5-dimethoxypyridine-2-carbaldehyde;(E)-4-(4,5-dimethoxy-2-pyridinyl)but-3-en-2-one;2-(hydroxymethyl)-5-methoxy-1H-pyridin-4-one
CID 54233233
5-ethoxy-2-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-one
CID 67622819
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
N-(4-acetamidophenyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 27376477
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
(E)-4-(5-bromo-2-hydroxy-3-methoxyphenyl)but-3-en-2-one
CID 14509484
(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
CID 58966993
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
5-methoxy-N-(3-methoxypropyl)-4-oxo-1H-pyridine-2-carboxamide
CID 71692302
N-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 27376438

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one?
The IUPAC name of 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one (CID 54553862) is 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one.
What is the SMILES notation for 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one?
The canonical SMILES for 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one is COc1c[nH]c(/C=C/C(C)=O)cc1=O.
What is the InChIKey of 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one?
The InChIKey is ZLUFXVDVMCIUNK-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(12)3-4-8-5-9(13)10(14-2)6-11-8/h3-6H,1-2H3,(H,11,13)/b4-3+.
What are the key properties of 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one?
5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one has a molecular weight of 193.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one is sourced from PubChem (CID 54553862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).