methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate

C11H13NO3 — CID 143874710

IUPACmethyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1=CCC=C(/C=C/C(C)=O)N1
InChIInChI=1S/C11H13NO3/c1-8(13)6-7-9-4-3-5-10(12-9)11(14)15-2/h4-7,12H,3H2,1-2H3/b7-6+
InChIKeyBIZFNEGJOMVZCZ-VOTSOKGWSA-N
MW207.23 g/mol
LogP1.07
Rot. Bonds3

About methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate

methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate (PubChem CID 143874710) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate
PubChem CID143874710
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1=CCC=C(/C=C/C(C)=O)N1
InChIInChI=1S/C11H13NO3/c1-8(13)6-7-9-4-3-5-10(12-9)11(14)15-2/h4-7,12H,3H2,1-2H3/b7-6+
InChIKeyBIZFNEGJOMVZCZ-VOTSOKGWSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
CID 70260588
methyl 2,5-dihydro-1,2-oxazole-3-carboxylate
CID 57291578
5-methoxy-2-[(E)-3-oxobut-1-enyl]-1H-pyridin-4-one
CID 54553862
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
CID 166083138
methyl 1,4-dihydropyrimidine-6-carboxylate
CID 141087185
methyl 4-amino-3-[(E)-3-oxobut-1-enyl]benzoate
CID 147050972
methyl 6-amino-5-oxo-6,7-dihydro-4H-1,4-thiazepine-3-carboxylate
CID 130019818
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 528763
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
CID 59648499
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
5,5-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 15626300

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate (CID 143874710) is methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate is COC(=O)C1=CCC=C(/C=C/C(C)=O)N1.
What is the InChIKey of methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate?
The InChIKey is BIZFNEGJOMVZCZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(13)6-7-9-4-3-5-10(12-9)11(14)15-2/h4-7,12H,3H2,1-2H3/b7-6+.
What are the key properties of methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate?
methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-2-carboxylate is sourced from PubChem (CID 143874710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).