3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile

C14H21N — CID 77184354

IUPAC3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,11-12H,6-8H2,1-4H3
InChIKeyIDYDEKRGDSORFT-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.92
Rot. Bonds2

About 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile

3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile (PubChem CID 77184354) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile
PubChem CID77184354
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,11-12H,6-8H2,1-4H3
InChIKeyIDYDEKRGDSORFT-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile (CID 77184354) is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile is CC(C)(C#N)CC1=CCC2CC1C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile?
The InChIKey is IDYDEKRGDSORFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,11-12H,6-8H2,1-4H3.
What are the key properties of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile?
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile has a molecular weight of 203.33 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 77184354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).