5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile

C13H14N2O2 — CID 59034212

IUPAC5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(=C)C(CCC)=C(C#N)C1=O
InChIInChI=1S/C13H14N2O2/c1-4-6-10-9(3)12(16)15(7-5-2)13(17)11(10)8-14/h5H,2-4,6-7H2,1H3
InChIKeyUOXVBYOAUOXZGP-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.72
Rot. Bonds4

About 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile

5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile (PubChem CID 59034212) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile
PubChem CID59034212
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(=C)C(CCC)=C(C#N)C1=O
InChIInChI=1S/C13H14N2O2/c1-4-6-10-9(3)12(16)15(7-5-2)13(17)11(10)8-14/h5H,2-4,6-7H2,1H3
InChIKeyUOXVBYOAUOXZGP-UHFFFAOYSA-N
XLogP1.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034242
5-Ethylidene-1,4-dimethyl-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 171037472
5-(3-(5-Cyano-1-hexyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridyl)allylidene)-1-hexyl-1,2,5,6-tetrahydro-4-methyl-2,6-dioxonicotinonitrile, ammonium salt
CID 90474859
1-Butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 23558463
(5E)-5-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 58814538
1-Ethyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034206
4-Methyl-5-methylidene-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 59034217
1-Hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 59034227
4-Methyl-5-methylidene-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 68210168
1-Ethyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 68222991
3-[4-[3-[bis(prop-2-enyl)amino]-3-oxopropyl]-3,6-bis(dicyanomethylidene)cyclohexa-1,4-dien-1-yl]-N,N-bis(prop-2-enyl)propanamide
CID 88595214
2-Ethyl-4,5-dihydroisoindole-1,3-dione
CID 89174719

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile?
The IUPAC name of 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile (CID 59034212) is 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile is C=CCN1C(=O)C(=C)C(CCC)=C(C#N)C1=O.
What is the InChIKey of 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile?
The InChIKey is UOXVBYOAUOXZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-6-10-9(3)12(16)15(7-5-2)13(17)11(10)8-14/h5H,2-4,6-7H2,1H3.
What are the key properties of 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile?
5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2,6-dioxo-1-prop-2-enyl-4-propylpyridine-3-carbonitrile is sourced from PubChem (CID 59034212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).