2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile

C14H21N — CID 141352226

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-5-14(4,9-15)11-7-6-10-8-12(11)13(10,2)3/h7,10,12H,5-6,8H2,1-4H3/t10-,12-,14?/m0/s1
InChIKeyISCZCXHNPVLWKP-RJXBTYEGSA-N
MW203.33 g/mol
LogP3.92
Rot. Bonds2

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile (PubChem CID 141352226) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile
PubChem CID141352226
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-5-14(4,9-15)11-7-6-10-8-12(11)13(10,2)3/h7,10,12H,5-6,8H2,1-4H3/t10-,12-,14?/m0/s1
InChIKeyISCZCXHNPVLWKP-RJXBTYEGSA-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 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile (CID 141352226) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile is CCC(C)(C#N)C1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile?
The InChIKey is ISCZCXHNPVLWKP-RJXBTYEGSA-N. The full InChI is InChI=1S/C14H21N/c1-5-14(4,9-15)11-7-6-10-8-12(11)13(10,2)3/h7,10,12H,5-6,8H2,1-4H3/t10-,12-,14?/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile 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 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile is sourced from PubChem (CID 141352226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).