2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile

C14H17N3 — CID 3516772

IUPAC2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C14H17N3/c1-4-5-6-17-11(2)7-13(8-12(17)3)14(9-15)10-16/h7-8H,4-6H2,1-3H3
InChIKeyUEYVPWAQZUAKLX-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.25
Rot. Bonds3

About 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile

2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (PubChem CID 3516772) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
PubChem CID3516772
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C14H17N3/c1-4-5-6-17-11(2)7-13(8-12(17)3)14(9-15)10-16/h7-8H,4-6H2,1-3H3
InChIKeyUEYVPWAQZUAKLX-UHFFFAOYSA-N
XLogP3.25
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.25
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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Related Compounds

2-[2,6-Dimethyl-1-(3-methylbutyl)pyridin-4-ylidene]propanedinitrile
CID 2307984
2-(2,6-Dimethyl-1-pentylpyridin-4-ylidene)propanedinitrile
CID 2307977
2-(2,6-Dimethyl-1-propan-2-yl-4-pyridinylidene)propanedinitrile
CID 2307848
2-(1-Ethyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 88913628
2-[1-[2-(Dimethylamino)ethyl]-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 2308346
2-(1-Dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 16737491
(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile
CID 139063365
2-[1-(2-Ethylpentyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 4444125
[2-(1-Methylpyrrolidin-2-ylidene)1-methylethylidene]malodinitrile
CID 5362944
2-(1,2,6-Trimethyl-4-pyridinylidene)propanedinitrile
CID 16737639
2-[(2Z)-2-(1-ethylpyrrolidin-2-ylidene)ethylidene]propanedinitrile
CID 20734620
2-[4-[2-(1-Butyl-4-pyridinylidene)-1-isocyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 20782847

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (CID 3516772) is 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is CCCCN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The InChIKey is UEYVPWAQZUAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-4-5-6-17-11(2)7-13(8-12(17)3)14(9-15)10-16/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 3516772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).