2,2,4-trimethylpent-4-enenitrile

C8H13N — CID 14742070

IUPAC2,2,4-trimethylpent-4-enenitrile
SMILESC=C(C)CC(C)(C)C#N
InChIInChI=1S/C8H13N/c1-7(2)5-8(3,4)6-9/h1,5H2,2-4H3
InChIKeyUMLVBDXXAJOJSD-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds2

About 2,2,4-trimethylpent-4-enenitrile

2,2,4-trimethylpent-4-enenitrile (PubChem CID 14742070) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2,2,4-trimethylpent-4-enenitrile.

Molecular Properties

Compound Name2,2,4-trimethylpent-4-enenitrile
PubChem CID14742070
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2,2,4-trimethylpent-4-enenitrile
SMILESC=C(C)CC(C)(C)C#N
InChIInChI=1S/C8H13N/c1-7(2)5-8(3,4)6-9/h1,5H2,2-4H3
InChIKeyUMLVBDXXAJOJSD-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpent-4-enenitrile?
The IUPAC name of 2,2,4-trimethylpent-4-enenitrile (CID 14742070) is 2,2,4-trimethylpent-4-enenitrile.
What is the SMILES notation for 2,2,4-trimethylpent-4-enenitrile?
The canonical SMILES for 2,2,4-trimethylpent-4-enenitrile is C=C(C)CC(C)(C)C#N.
What is the InChIKey of 2,2,4-trimethylpent-4-enenitrile?
The InChIKey is UMLVBDXXAJOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-7(2)5-8(3,4)6-9/h1,5H2,2-4H3.
What are the key properties of 2,2,4-trimethylpent-4-enenitrile?
2,2,4-trimethylpent-4-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpent-4-enenitrile is sourced from PubChem (CID 14742070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).