ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate

C12H15NO3 — CID 139262467

IUPACethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)ccn(C)c1=O
InChIInChI=1S/C12H15NO3/c1-4-16-11(14)6-5-10-9(2)7-8-13(3)12(10)15/h5-8H,4H2,1-3H3/b6-5+
InChIKeyOJTIFPZCUDWWJI-AATRIKPKSA-N
MW221.26 g/mol
LogP1.27
Rot. Bonds3

About ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate (PubChem CID 139262467) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
PubChem CID139262467
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)ccn(C)c1=O
InChIInChI=1S/C12H15NO3/c1-4-16-11(14)6-5-10-9(2)7-8-13(3)12(10)15/h5-8H,4H2,1-3H3/b6-5+
InChIKeyOJTIFPZCUDWWJI-AATRIKPKSA-N
XLogP1.27
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.27
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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Related Compounds

Ethyl 4-chloro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 11615451
Methyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 597449
Nicotinic acid, 1,6-dihydro-1-methyl-6-oxo-, ethyl ester
CID 98785
1-Ethyl-4-carbethoxy-pyridine
CID 70587292
Methyl 1-(fluoromethyl)-6-oxopyridine-3-carboxylate
CID 156525361
2-Methylpropyl 5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
CID 174271690
Ethyl 5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
CID 174273042
Ethyl 6-oxo-1-propan-2-ylpyridine-3-carboxylate
CID 295869
Ethyl 1-ethyl-6-oxopyridine-3-carboxylate
CID 12633570
Methyl 1-ethyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 12633571
methyl (E)-4,4-dimethyl-2-[(2-oxo-1-pyridinyl)methyl]pent-2-enoate
CID 135024306
butyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate
CID 135059555

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate (CID 139262467) is ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1c(C)ccn(C)c1=O.
What is the InChIKey of ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
The InChIKey is OJTIFPZCUDWWJI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-16-11(14)6-5-10-9(2)7-8-13(3)12(10)15/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,4-dimethyl-2-oxo-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 139262467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).