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

C14H17N3 — CID 89069936

IUPAC2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1C(C)(C)C
InChIInChI=1S/C14H17N3/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)14(3,4)5/h6-7H,1-5H3
InChIKeyLXBCRXXXHUJZBC-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.25
Rot. Bonds

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

2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (PubChem CID 89069936) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
PubChem CID89069936
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1C(C)(C)C
InChIInChI=1S/C14H17N3/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)14(3,4)5/h6-7H,1-5H3
InChIKeyLXBCRXXXHUJZBC-UHFFFAOYSA-N
XLogP3.25
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (CID 89069936) is 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1C(C)(C)C.
What is the InChIKey of 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The InChIKey is LXBCRXXXHUJZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)14(3,4)5/h6-7H,1-5H3.
What are the key properties of 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile has a molecular weight of 227.31 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 89069936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).