2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile

C15H20N2 — CID 130202266

IUPAC2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile
SMILESN#CCC(C#N)CCCCC1CC2C=CC1C2
InChIInChI=1S/C15H20N2/c16-8-7-12(11-17)3-1-2-4-14-9-13-5-6-15(14)10-13/h5-6,12-15H,1-4,7,9-10H2
InChIKeyOKTABGQENBLNPV-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile

2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile (PubChem CID 130202266) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile
PubChem CID130202266
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile
SMILESN#CCC(C#N)CCCCC1CC2C=CC1C2
InChIInChI=1S/C15H20N2/c16-8-7-12(11-17)3-1-2-4-14-9-13-5-6-15(14)10-13/h5-6,12-15H,1-4,7,9-10H2
InChIKeyOKTABGQENBLNPV-UHFFFAOYSA-N
XLogP3.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile (CID 130202266) is 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile is N#CCC(C#N)CCCCC1CC2C=CC1C2.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile?
The InChIKey is OKTABGQENBLNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c16-8-7-12(11-17)3-1-2-4-14-9-13-5-6-15(14)10-13/h5-6,12-15H,1-4,7,9-10H2.
What are the key properties of 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile?
2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile has a molecular weight of 228.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]hept-5-enyl)butyl]butanedinitrile is sourced from PubChem (CID 130202266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).