5-isocyanobicyclo[2.2.1]hept-2-ene

C8H9N — CID 58555302

IUPAC5-isocyanobicyclo[2.2.1]hept-2-ene
SMILES[C-]#[N+]C1CC2C=CC1C2
InChIInChI=1S/C8H9N/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2
InChIKeyJIXJUIYWKYBUNL-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.87
Rot. Bonds

About 5-isocyanobicyclo[2.2.1]hept-2-ene

5-isocyanobicyclo[2.2.1]hept-2-ene (PubChem CID 58555302) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 5-isocyanobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-isocyanobicyclo[2.2.1]hept-2-ene
PubChem CID58555302
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name5-isocyanobicyclo[2.2.1]hept-2-ene
SMILES[C-]#[N+]C1CC2C=CC1C2
InChIInChI=1S/C8H9N/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2
InChIKeyJIXJUIYWKYBUNL-UHFFFAOYSA-N
XLogP1.87
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
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 ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-isocyanobicyclo[2.2.1]hept-2-ene (CID 58555302) is 5-isocyanobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-isocyanobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-isocyanobicyclo[2.2.1]hept-2-ene is [C-]#[N+]C1CC2C=CC1C2.
What is the InChIKey of 5-isocyanobicyclo[2.2.1]hept-2-ene?
The InChIKey is JIXJUIYWKYBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2.
What are the key properties of 5-isocyanobicyclo[2.2.1]hept-2-ene?
5-isocyanobicyclo[2.2.1]hept-2-ene has a molecular weight of 119.17 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58555302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).