2-butyl-2-propylhexanenitrile

C13H25N — CID 12754191

IUPAC2-butyl-2-propylhexanenitrile
SMILESCCCCC(C#N)(CCC)CCCC
InChIInChI=1S/C13H25N/c1-4-7-10-13(12-14,9-6-3)11-8-5-2/h4-11H2,1-3H3
InChIKeySJGLNZPKVZJOCO-UHFFFAOYSA-N
MW195.35 g/mol
LogP4.68
Rot. Bonds8

About 2-butyl-2-propylhexanenitrile

2-butyl-2-propylhexanenitrile (PubChem CID 12754191) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-butyl-2-propylhexanenitrile.

Molecular Properties

Compound Name2-butyl-2-propylhexanenitrile
PubChem CID12754191
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-butyl-2-propylhexanenitrile
SMILESCCCCC(C#N)(CCC)CCCC
InChIInChI=1S/C13H25N/c1-4-7-10-13(12-14,9-6-3)11-8-5-2/h4-11H2,1-3H3
InChIKeySJGLNZPKVZJOCO-UHFFFAOYSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-propylhexanenitrile?
The IUPAC name of 2-butyl-2-propylhexanenitrile (CID 12754191) is 2-butyl-2-propylhexanenitrile.
What is the SMILES notation for 2-butyl-2-propylhexanenitrile?
The canonical SMILES for 2-butyl-2-propylhexanenitrile is CCCCC(C#N)(CCC)CCCC.
What is the InChIKey of 2-butyl-2-propylhexanenitrile?
The InChIKey is SJGLNZPKVZJOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-4-7-10-13(12-14,9-6-3)11-8-5-2/h4-11H2,1-3H3.
What are the key properties of 2-butyl-2-propylhexanenitrile?
2-butyl-2-propylhexanenitrile has a molecular weight of 195.35 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-propylhexanenitrile is sourced from PubChem (CID 12754191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).