3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile

C12H17N — CID 45098251

IUPAC3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile
SMILESCC(CC#N)=C1CC2C(C1)C2(C)C
InChIInChI=1S/C12H17N/c1-8(4-5-13)9-6-10-11(7-9)12(10,2)3/h10-11H,4,6-7H2,1-3H3
InChIKeyARWKVZXLYDWHCH-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.28
Rot. Bonds1

About 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile

3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile (PubChem CID 45098251) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile.

Molecular Properties

Compound Name3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile
PubChem CID45098251
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile
SMILESCC(CC#N)=C1CC2C(C1)C2(C)C
InChIInChI=1S/C12H17N/c1-8(4-5-13)9-6-10-11(7-9)12(10,2)3/h10-11H,4,6-7H2,1-3H3
InChIKeyARWKVZXLYDWHCH-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.28
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-3-bicyclo[3.1.0]hexanylidene)butanenitrile?
The IUPAC name of 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile (CID 45098251) is 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile.
What is the SMILES notation for 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile?
The canonical SMILES for 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile is CC(CC#N)=C1CC2C(C1)C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile?
The InChIKey is ARWKVZXLYDWHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-8(4-5-13)9-6-10-11(7-9)12(10,2)3/h10-11H,4,6-7H2,1-3H3.
What are the key properties of 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile?
3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-3-bicyclo[3.1.0]hexanylidene)butanenitrile is sourced from PubChem (CID 45098251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).