1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C18H23N3O — CID 6374088

IUPAC1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCC(C)=CCC/C(C)=C/C=N\n1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C18H23N3O/c1-13(2)7-6-8-14(3)9-10-20-21-16(5)11-15(4)17(12-19)18(21)22/h7,9-11H,6,8H2,1-5H3/b14-9+,20-10-
InChIKeyYJYWOHJALRTAEQ-SOCVPIHSSA-N
MW297.40 g/mol
LogP3.86
Rot. Bonds5

About 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6374088) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID6374088
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCC(C)=CCC/C(C)=C/C=N\n1c(C)cc(C)c(C#N)c1=O
InChIInChI=1S/C18H23N3O/c1-13(2)7-6-8-14(3)9-10-20-21-16(5)11-15(4)17(12-19)18(21)22/h7,9-11H,6,8H2,1-5H3/b14-9+,20-10-
InChIKeyYJYWOHJALRTAEQ-SOCVPIHSSA-N
XLogP3.86
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 6374088) is 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is CC(C)=CCC/C(C)=C/C=N\n1c(C)cc(C)c(C#N)c1=O.
What is the InChIKey of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is YJYWOHJALRTAEQ-SOCVPIHSSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13(2)7-6-8-14(3)9-10-20-21-16(5)11-15(4)17(12-19)18(21)22/h7,9-11H,6,8H2,1-5H3/b14-9+,20-10-.
What are the key properties of 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6374088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).