2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

C18H25N3 — CID 16737823

IUPAC2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCCCCC(CC)CN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C18H25N3/c1-5-7-8-16(6-2)13-21-14(3)9-17(10-15(21)4)18(11-19)12-20/h9-10,16H,5-8,13H2,1-4H3
InChIKeyCAOXLXOILZYRED-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.67
Rot. Bonds6

About 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (PubChem CID 16737823) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
PubChem CID16737823
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCCCCC(CC)CN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C18H25N3/c1-5-7-8-16(6-2)13-21-14(3)9-17(10-15(21)4)18(11-19)12-20/h9-10,16H,5-8,13H2,1-4H3
InChIKeyCAOXLXOILZYRED-UHFFFAOYSA-N
XLogP4.67
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (CID 16737823) is 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is CCCCC(CC)CN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The InChIKey is CAOXLXOILZYRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-5-7-8-16(6-2)13-21-14(3)9-17(10-15(21)4)18(11-19)12-20/h9-10,16H,5-8,13H2,1-4H3.
What are the key properties of 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile has a molecular weight of 283.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 16737823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).