2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile

C9H12N2 — CID 23039224

IUPAC2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile
SMILESN#CCN1CC2C=CC1CC2
InChIInChI=1S/C9H12N2/c10-5-6-11-7-8-1-3-9(11)4-2-8/h1,3,8-9H,2,4,6-7H2
InChIKeyDOKZUNAMVNXEGF-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.16
Rot. Bonds1

About 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile

2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile (PubChem CID 23039224) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile
PubChem CID23039224
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile
SMILESN#CCN1CC2C=CC1CC2
InChIInChI=1S/C9H12N2/c10-5-6-11-7-8-1-3-9(11)4-2-8/h1,3,8-9H,2,4,6-7H2
InChIKeyDOKZUNAMVNXEGF-UHFFFAOYSA-N
XLogP1.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile?
The IUPAC name of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile (CID 23039224) is 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile?
The canonical SMILES for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile is N#CCN1CC2C=CC1CC2.
What is the InChIKey of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile?
The InChIKey is DOKZUNAMVNXEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c10-5-6-11-7-8-1-3-9(11)4-2-8/h1,3,8-9H,2,4,6-7H2.
What are the key properties of 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile?
2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile has a molecular weight of 148.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.2]oct-5-en-2-yl)acetonitrile is sourced from PubChem (CID 23039224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).