2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile

C8H10N2 — CID 19101389

IUPAC2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile
SMILESN#CCC12C=CC(CN1)C2
InChIInChI=1S/C8H10N2/c9-4-3-8-2-1-7(5-8)6-10-8/h1-2,7,10H,3,5-6H2
InChIKeySMAPGLNLHOCKJV-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.82
Rot. Bonds1

About 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile

2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile (PubChem CID 19101389) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile
PubChem CID19101389
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile
SMILESN#CCC12C=CC(CN1)C2
InChIInChI=1S/C8H10N2/c9-4-3-8-2-1-7(5-8)6-10-8/h1-2,7,10H,3,5-6H2
InChIKeySMAPGLNLHOCKJV-UHFFFAOYSA-N
XLogP0.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile?
The IUPAC name of 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile (CID 19101389) is 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile is N#CCC12C=CC(CN1)C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile?
The InChIKey is SMAPGLNLHOCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c9-4-3-8-2-1-7(5-8)6-10-8/h1-2,7,10H,3,5-6H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile?
2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile has a molecular weight of 134.18 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]hept-5-en-1-yl)acetonitrile is sourced from PubChem (CID 19101389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).