ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate

C12H15NO3 — CID 146168898

IUPACethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cccn(C)c1=O
InChIInChI=1S/C12H15NO3/c1-3-16-11(14)8-4-6-10-7-5-9-13(2)12(10)15/h4-5,7-9H,3,6H2,1-2H3/b8-4+
InChIKeyXZDLZKKVDCPKNR-XBXARRHUSA-N
MW221.26 g/mol
LogP1.05
Rot. Bonds4

About ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate

ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate (PubChem CID 146168898) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate
PubChem CID146168898
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1cccn(C)c1=O
InChIInChI=1S/C12H15NO3/c1-3-16-11(14)8-4-6-10-7-5-9-13(2)12(10)15/h4-5,7-9H,3,6H2,1-2H3/b8-4+
InChIKeyXZDLZKKVDCPKNR-XBXARRHUSA-N
XLogP1.05
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate (CID 146168898) is ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate is CCOC(=O)/C=C/Cc1cccn(C)c1=O.
What is the InChIKey of ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate?
The InChIKey is XZDLZKKVDCPKNR-XBXARRHUSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-11(14)8-4-6-10-7-5-9-13(2)12(10)15/h4-5,7-9H,3,6H2,1-2H3/b8-4+.
What are the key properties of ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate?
ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-methyl-2-oxo-3-pyridinyl)but-2-enoate is sourced from PubChem (CID 146168898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).