3-ethylhept-2-enenitrile

C9H15N — CID 56626161

IUPAC3-ethylhept-2-enenitrile
SMILESCCCCC(=CC#N)CC
InChIInChI=1S/C9H15N/c1-3-5-6-9(4-2)7-8-10/h7H,3-6H2,1-2H3
InChIKeyPAVJRXVSINBACW-UHFFFAOYSA-N
MW137.23 g/mol
LogP3.04
Rot. Bonds4

About 3-ethylhept-2-enenitrile

3-ethylhept-2-enenitrile (PubChem CID 56626161) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-ethylhept-2-enenitrile.

Molecular Properties

Compound Name3-ethylhept-2-enenitrile
PubChem CID56626161
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-ethylhept-2-enenitrile
SMILESCCCCC(=CC#N)CC
InChIInChI=1S/C9H15N/c1-3-5-6-9(4-2)7-8-10/h7H,3-6H2,1-2H3
InChIKeyPAVJRXVSINBACW-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhept-2-enenitrile?
The IUPAC name of 3-ethylhept-2-enenitrile (CID 56626161) is 3-ethylhept-2-enenitrile.
What is the SMILES notation for 3-ethylhept-2-enenitrile?
The canonical SMILES for 3-ethylhept-2-enenitrile is CCCCC(=CC#N)CC.
What is the InChIKey of 3-ethylhept-2-enenitrile?
The InChIKey is PAVJRXVSINBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-3-5-6-9(4-2)7-8-10/h7H,3-6H2,1-2H3.
What are the key properties of 3-ethylhept-2-enenitrile?
3-ethylhept-2-enenitrile has a molecular weight of 137.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhept-2-enenitrile is sourced from PubChem (CID 56626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).