2,2,4-trimethylhexanedinitrile

C9H14N2 — CID 59281697

IUPAC2,2,4-trimethylhexanedinitrile
SMILESCC(CC#N)CC(C)(C)C#N
InChIInChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3
InChIKeyFTRQZXKIDLZWRS-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.48
Rot. Bonds3

About 2,2,4-trimethylhexanedinitrile

2,2,4-trimethylhexanedinitrile (PubChem CID 59281697) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2,2,4-trimethylhexanedinitrile.

Molecular Properties

Compound Name2,2,4-trimethylhexanedinitrile
PubChem CID59281697
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name2,2,4-trimethylhexanedinitrile
SMILESCC(CC#N)CC(C)(C)C#N
InChIInChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3
InChIKeyFTRQZXKIDLZWRS-UHFFFAOYSA-N
XLogP2.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylhexanedinitrile?
The IUPAC name of 2,2,4-trimethylhexanedinitrile (CID 59281697) is 2,2,4-trimethylhexanedinitrile.
What is the SMILES notation for 2,2,4-trimethylhexanedinitrile?
The canonical SMILES for 2,2,4-trimethylhexanedinitrile is CC(CC#N)CC(C)(C)C#N.
What is the InChIKey of 2,2,4-trimethylhexanedinitrile?
The InChIKey is FTRQZXKIDLZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3.
What are the key properties of 2,2,4-trimethylhexanedinitrile?
2,2,4-trimethylhexanedinitrile has a molecular weight of 150.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylhexanedinitrile is sourced from PubChem (CID 59281697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).