3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile

C14H21N — CID 54163825

IUPAC3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile
SMILESCC(=CC#N)C1C(C)CCC2C1C2(C)C
InChIInChI=1S/C14H21N/c1-9-5-6-11-13(14(11,3)4)12(9)10(2)7-8-15/h7,9,11-13H,5-6H2,1-4H3
InChIKeyOQGMISZWCQQPQJ-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.77
Rot. Bonds1

About 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile

3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile (PubChem CID 54163825) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile.

Molecular Properties

Compound Name3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile
PubChem CID54163825
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile
SMILESCC(=CC#N)C1C(C)CCC2C1C2(C)C
InChIInChI=1S/C14H21N/c1-9-5-6-11-13(14(11,3)4)12(9)10(2)7-8-15/h7,9,11-13H,5-6H2,1-4H3
InChIKeyOQGMISZWCQQPQJ-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile?
The IUPAC name of 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile (CID 54163825) is 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile.
What is the SMILES notation for 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile?
The canonical SMILES for 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile is CC(=CC#N)C1C(C)CCC2C1C2(C)C.
What is the InChIKey of 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile?
The InChIKey is OQGMISZWCQQPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-9-5-6-11-13(14(11,3)4)12(9)10(2)7-8-15/h7,9,11-13H,5-6H2,1-4H3.
What are the key properties of 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile?
3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile has a molecular weight of 203.33 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7,7-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-enenitrile is sourced from PubChem (CID 54163825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).