6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile

C16H20N2 — CID 67994866

IUPAC6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(C#CC(C)(C)C)n1
InChIInChI=1S/C16H20N2/c1-5-6-7-14-9-8-13(12-17)15(18-14)10-11-16(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyDWFJTANVADNXDX-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.69
Rot. Bonds3

About 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile

6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile (PubChem CID 67994866) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
PubChem CID67994866
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(C#CC(C)(C)C)n1
InChIInChI=1S/C16H20N2/c1-5-6-7-14-9-8-13(12-17)15(18-14)10-11-16(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyDWFJTANVADNXDX-UHFFFAOYSA-N
XLogP3.69
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The IUPAC name of 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile (CID 67994866) is 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile is CCCCc1ccc(C#N)c(C#CC(C)(C)C)n1.
What is the InChIKey of 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
The InChIKey is DWFJTANVADNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-5-6-7-14-9-8-13(12-17)15(18-14)10-11-16(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile?
6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(3,3-dimethylbut-1-ynyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67994866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).