(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate

C9H9NO3 — CID 6040936

IUPAC(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc[nH]c1=O
InChIInChI=1S/C9H9NO3/c1-2-4-8(11)13-7-5-3-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b4-2+
InChIKeyQSPCLLJHCWKKHL-DUXPYHPUSA-N
MW179.17 g/mol
LogP0.86
Rot. Bonds2

About (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate

(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate (PubChem CID 6040936) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate
PubChem CID6040936
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc[nH]c1=O
InChIInChI=1S/C9H9NO3/c1-2-4-8(11)13-7-5-3-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b4-2+
InChIKeyQSPCLLJHCWKKHL-DUXPYHPUSA-N
XLogP0.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.86
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

3-(Acetyloxy)-2(1H)-pyridinone
CID 97266
(2-oxo-1H-pyridin-3-yl) N-methylcarbamate
CID 321876
(2-oxo-1H-pyridin-3-yl) propanoate
CID 320593
(1-Methyl-2-oxopyridin-3-yl) acetate
CID 319860
2-Oxo-1,2-dihydropyridin-3-yl 2,2-dimethylpropanoate
CID 320596
(2-oxo-1H-pyridin-3-yl) N,N-dimethylcarbamate
CID 322355
(2-oxo-1H-pyridin-3-yl) 2-methoxyacetate
CID 322492
(2-oxo-1H-pyridin-3-yl) butanoate
CID 326861
3,5-Dimethoxypyridin-2(1H)-one
CID 12307853
4-Propanoyloxy-2-pyridone
CID 14049664
3-[(2-oxo-1H-pyridin-4-yl)oxy]-1H-pyridin-2-one
CID 19888590
2(1H)-Pyridinone, 3-(1-methylethoxy)-
CID 22985907

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate?
The IUPAC name of (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate (CID 6040936) is (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate.
What is the SMILES notation for (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate?
The canonical SMILES for (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc[nH]c1=O.
What is the InChIKey of (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate?
The InChIKey is QSPCLLJHCWKKHL-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H9NO3/c1-2-4-8(11)13-7-5-3-6-10-9(7)12/h2-6H,1H3,(H,10,12)/b4-2+.
What are the key properties of (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate?
(2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate has a molecular weight of 179.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-pyridin-3-yl) (E)-but-2-enoate is sourced from PubChem (CID 6040936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).