1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

C14H18N2O2 — CID 59034227

IUPAC1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C
InChIInChI=1S/C14H18N2O2/c1-4-5-6-7-8-16-13(17)11(3)10(2)12(9-15)14(16)18/h3-8H2,1-2H3
InChIKeyMUQQJPPSNUTHHA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.33
Rot. Bonds5

About 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile

1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (PubChem CID 59034227) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
PubChem CID59034227
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
SMILESC=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C
InChIInChI=1S/C14H18N2O2/c1-4-5-6-7-8-16-13(17)11(3)10(2)12(9-15)14(16)18/h3-8H2,1-2H3
InChIKeyMUQQJPPSNUTHHA-UHFFFAOYSA-N
XLogP2.33
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxonicotinonitrile
CID 15332744
1-Butyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034213
1-Hexyl-5-methylidene-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034242
5-Methylidene-2,6-dioxo-1-propyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59034244
5-Ethylidene-1,4-dimethyl-2,6-dioxo-1,2,5,6-tetrahydro-pyridine-3-carbonitrile
CID 171037472
1-Heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile
CID 21311098
1-Hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile
CID 21311099
1-Butyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile
CID 23558463
4-methyl-1-(2-methylpropyl)-2,6-dioxo-3H-pyridine-5-carbonitrile
CID 50885397
1-Ethyl-2,6-dioxo-5-propan-2-ylidenepyridine-3-carbonitrile
CID 57879705
(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

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile (CID 59034227) is 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is C=C1C(=O)N(CCCCCC)C(=O)C(C#N)=C1C.
What is the InChIKey of 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is MUQQJPPSNUTHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-5-6-7-8-16-13(17)11(3)10(2)12(9-15)14(16)18/h3-8H2,1-2H3.
What are the key properties of 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile?
1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-methyl-5-methylidene-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 59034227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).