bicyclo[2.2.1]hept-2-ene-1-carbonitrile

C8H9N — CID 19737575

IUPACbicyclo[2.2.1]hept-2-ene-1-carbonitrile
SMILESN#CC12C=CC(CC1)C2
InChIInChI=1S/C8H9N/c9-6-8-3-1-7(5-8)2-4-8/h1,3,7H,2,4-5H2
InChIKeyKOKLYLSZOGGBHE-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.87
Rot. Bonds

About bicyclo[2.2.1]hept-2-ene-1-carbonitrile

bicyclo[2.2.1]hept-2-ene-1-carbonitrile (PubChem CID 19737575) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-1-carbonitrile.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-1-carbonitrile
PubChem CID19737575
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Namebicyclo[2.2.1]hept-2-ene-1-carbonitrile
SMILESN#CC12C=CC(CC1)C2
InChIInChI=1S/C8H9N/c9-6-8-3-1-7(5-8)2-4-8/h1,3,7H,2,4-5H2
InChIKeyKOKLYLSZOGGBHE-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo(2.2.1)hept-5-ene-2-carbonitrile
CID 7218
Bicyclo(2.2.1)hept-5-ene-2,2,3,3-tetracarbonitrile
CID 138735
Exo-2-cyano-endo-2-methylnorborn-5-ene
CID 13483399
(2s)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 253307
endo-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12252457
(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12252458
Bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
CID 245626
Cyclohex-3-en-1-ylacetonitrile
CID 270315
(endo)-Bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10909557
rac-(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 11862172
rel-(1R,2S,3R,4S)-Bicyclo(2.2.1)hept-5-ene-2,3-dicarbonitrile
CID 12743950
(1R,2R,3S,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbonitrile
CID 13359298

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-1-carbonitrile?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-1-carbonitrile (CID 19737575) is bicyclo[2.2.1]hept-2-ene-1-carbonitrile.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-1-carbonitrile?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-1-carbonitrile is N#CC12C=CC(CC1)C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-1-carbonitrile?
The InChIKey is KOKLYLSZOGGBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c9-6-8-3-1-7(5-8)2-4-8/h1,3,7H,2,4-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene-1-carbonitrile?
bicyclo[2.2.1]hept-2-ene-1-carbonitrile has a molecular weight of 119.17 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-1-carbonitrile is sourced from PubChem (CID 19737575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).