3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile

C10H13N — CID 22336686

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile
SMILESN#CCCC1CC2C=CC1C2
InChIInChI=1S/C10H13N/c11-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10H,1-2,6-7H2
InChIKeyOKPZCSWJYLUEQL-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.50
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile

3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile (PubChem CID 22336686) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile
PubChem CID22336686
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile
SMILESN#CCCC1CC2C=CC1C2
InChIInChI=1S/C10H13N/c11-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10H,1-2,6-7H2
InChIKeyOKPZCSWJYLUEQL-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
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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Related Compounds

5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-[2-bicyclo[2.2.1]hept-5-enylmethyl(methyl)amino]acetonitrile
CID 130605448
2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethanamine
CID 98147464
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile
CID 130202266
3-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]but-2-ynoxy]propanenitrile
CID 100910742
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
CID 123207984
CID 123207984
(1R,4R)-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 11815475
(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile (CID 22336686) is 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile is N#CCCC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile?
The InChIKey is OKPZCSWJYLUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c11-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10H,1-2,6-7H2.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile?
3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile has a molecular weight of 147.22 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 3-(2-bicyclo[2.2.1]hept-5-enyl)propanenitrile is sourced from PubChem (CID 22336686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).