2-ethenyl-5-methylhexanenitrile

C9H15N — CID 173094032

IUPAC2-ethenyl-5-methylhexanenitrile
SMILESC=CC(C#N)CCC(C)C
InChIInChI=1S/C9H15N/c1-4-9(7-10)6-5-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyQRBWDNRJGZCUKF-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.75
Rot. Bonds4

About 2-ethenyl-5-methylhexanenitrile

2-ethenyl-5-methylhexanenitrile (PubChem CID 173094032) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-ethenyl-5-methylhexanenitrile.

Molecular Properties

Compound Name2-ethenyl-5-methylhexanenitrile
PubChem CID173094032
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-ethenyl-5-methylhexanenitrile
SMILESC=CC(C#N)CCC(C)C
InChIInChI=1S/C9H15N/c1-4-9(7-10)6-5-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyQRBWDNRJGZCUKF-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethylhept-1-ene
CID 18443713
buta-1,3-diene;2-methylbut-3-enenitrile
CID 160597489
3,6-dimethylhept-1-ene;ethane
CID 142076338
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
3,5,8-trimethylnon-1-ene
CID 123935828
2-(bromomethyl)-5-methylhexanenitrile
CID 63215432
3,6,7,10-tetramethylundec-1-ene
CID 123914302
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
5-methyl-2-(methylamino)hexanenitrile
CID 131187113
2-methoxy-5-methylhexanenitrile
CID 130959387
(Z)-but-2-ene;2,5-dimethylhexane
CID 144935211
3,8-dimethylnon-1-ene
CID 54356105

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-methylhexanenitrile?
The IUPAC name of 2-ethenyl-5-methylhexanenitrile (CID 173094032) is 2-ethenyl-5-methylhexanenitrile.
What is the SMILES notation for 2-ethenyl-5-methylhexanenitrile?
The canonical SMILES for 2-ethenyl-5-methylhexanenitrile is C=CC(C#N)CCC(C)C.
What is the InChIKey of 2-ethenyl-5-methylhexanenitrile?
The InChIKey is QRBWDNRJGZCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-4-9(7-10)6-5-8(2)3/h4,8-9H,1,5-6H2,2-3H3.
What are the key properties of 2-ethenyl-5-methylhexanenitrile?
2-ethenyl-5-methylhexanenitrile has a molecular weight of 137.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-methylhexanenitrile is sourced from PubChem (CID 173094032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).