2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile

C12H17ClN2 — CID 15068642

IUPAC2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile
SMILESCCCCN1CC2C=CC1C(Cl)(C#N)C2
InChIInChI=1S/C12H17ClN2/c1-2-3-6-15-8-10-4-5-11(15)12(13,7-10)9-14/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyFOHAOHDVPGDHQG-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.55
Rot. Bonds3

About 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile

2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile (PubChem CID 15068642) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile.

Molecular Properties

Compound Name2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile
PubChem CID15068642
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile
SMILESCCCCN1CC2C=CC1C(Cl)(C#N)C2
InChIInChI=1S/C12H17ClN2/c1-2-3-6-15-8-10-4-5-11(15)12(13,7-10)9-14/h4-5,10-11H,2-3,6-8H2,1H3
InChIKeyFOHAOHDVPGDHQG-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile?
The IUPAC name of 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile (CID 15068642) is 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile.
What is the SMILES notation for 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile?
The canonical SMILES for 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile is CCCCN1CC2C=CC1C(Cl)(C#N)C2.
What is the InChIKey of 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile?
The InChIKey is FOHAOHDVPGDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-2-3-6-15-8-10-4-5-11(15)12(13,7-10)9-14/h4-5,10-11H,2-3,6-8H2,1H3.
What are the key properties of 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile?
2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile has a molecular weight of 224.73 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-chloro-2-azabicyclo[2.2.2]oct-7-ene-6-carbonitrile is sourced from PubChem (CID 15068642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).