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

C12H14N2 — CID 59748305

IUPAC3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile
SMILESN#CCCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C12H14N2/c13-6-1-2-11-9-3-4-10(8-9)12(11)5-7-14/h3-4,9-12H,1-2,5,8H2
InChIKeyBWGGPHSSISWRFA-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.64
Rot. Bonds3

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

3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile (PubChem CID 59748305) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile
PubChem CID59748305
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile
SMILESN#CCCC1C2C=CC(C2)C1CC#N
InChIInChI=1S/C12H14N2/c13-6-1-2-11-9-3-4-10(8-9)12(11)5-7-14/h3-4,9-12H,1-2,5,8H2
InChIKeyBWGGPHSSISWRFA-UHFFFAOYSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile?
The IUPAC name of 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile (CID 59748305) is 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile.
What is the SMILES notation for 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile?
The canonical SMILES for 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile is N#CCCC1C2C=CC(C2)C1CC#N.
What is the InChIKey of 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile?
The InChIKey is BWGGPHSSISWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-6-1-2-11-9-3-4-10(8-9)12(11)5-7-14/h3-4,9-12H,1-2,5,8H2.
What are the key properties of 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile?
3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethyl)-2-bicyclo[2.2.1]hept-5-enyl]propanenitrile is sourced from PubChem (CID 59748305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).