2-ethenylhexanenitrile

C8H13N — CID 90953191

IUPAC2-ethenylhexanenitrile
SMILESC=CC(C#N)CCCC
InChIInChI=1S/C8H13N/c1-3-5-6-8(4-2)7-9/h4,8H,2-3,5-6H2,1H3
InChIKeyHVGAZBFAVHSHJI-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds4

About 2-ethenylhexanenitrile

2-ethenylhexanenitrile (PubChem CID 90953191) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2-ethenylhexanenitrile.

Molecular Properties

Compound Name2-ethenylhexanenitrile
PubChem CID90953191
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name2-ethenylhexanenitrile
SMILESC=CC(C#N)CCCC
InChIInChI=1S/C8H13N/c1-3-5-6-8(4-2)7-9/h4,8H,2-3,5-6H2,1H3
InChIKeyHVGAZBFAVHSHJI-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-ethenylhexanenitrile?
The IUPAC name of 2-ethenylhexanenitrile (CID 90953191) is 2-ethenylhexanenitrile.
What is the SMILES notation for 2-ethenylhexanenitrile?
The canonical SMILES for 2-ethenylhexanenitrile is C=CC(C#N)CCCC.
What is the InChIKey of 2-ethenylhexanenitrile?
The InChIKey is HVGAZBFAVHSHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-5-6-8(4-2)7-9/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 2-ethenylhexanenitrile?
2-ethenylhexanenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylhexanenitrile is sourced from PubChem (CID 90953191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).