2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile

C13H14N2 — CID 162394706

IUPAC2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile
SMILESCC1(C)C2CC=C(C=C(C#N)C#N)C1C2
InChIInChI=1S/C13H14N2/c1-13(2)11-4-3-10(12(13)6-11)5-9(7-14)8-15/h3,5,11-12H,4,6H2,1-2H3
InChIKeyXXOOIUBGDGQSFZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.95
Rot. Bonds1

About 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile

2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile (PubChem CID 162394706) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile
PubChem CID162394706
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile
SMILESCC1(C)C2CC=C(C=C(C#N)C#N)C1C2
InChIInChI=1S/C13H14N2/c1-13(2)11-4-3-10(12(13)6-11)5-9(7-14)8-15/h3,5,11-12H,4,6H2,1-2H3
InChIKeyXXOOIUBGDGQSFZ-UHFFFAOYSA-N
XLogP2.95
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529
6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 58426752
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 101193017
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]cyclopropanecarboxamide
CID 11919594
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
CID 129420595
N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,3,5,6-tetrafluoropyridin-4-amine
CID 97021869
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-methylbutanenitrile
CID 141352226
ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
CID 4671305
2-(4-cyanophenoxy)-N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]propanamide
CID 42996878
1,2-bis(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethane-1,2-diol
CID 573227
N-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridine-4-carboxamide
CID 98390251
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile (CID 162394706) is 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile is CC1(C)C2CC=C(C=C(C#N)C#N)C1C2.
What is the InChIKey of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile?
The InChIKey is XXOOIUBGDGQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-13(2)11-4-3-10(12(13)6-11)5-9(7-14)8-15/h3,5,11-12H,4,6H2,1-2H3.
What are the key properties of 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile?
2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile has a molecular weight of 198.27 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylidene]propanedinitrile is sourced from PubChem (CID 162394706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).