1-azabicyclo[2.1.1]hexane-5-carbonitrile

C6H8N2 — CID 171034821

IUPAC1-azabicyclo[2.1.1]hexane-5-carbonitrile
SMILESN#CC1C2CCN1C2
InChIInChI=1S/C6H8N2/c7-3-6-5-1-2-8(6)4-5/h5-6H,1-2,4H2
InChIKeyFBFMGDHMQFJSHN-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.21
Rot. Bonds

About 1-azabicyclo[2.1.1]hexane-5-carbonitrile

1-azabicyclo[2.1.1]hexane-5-carbonitrile (PubChem CID 171034821) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1-azabicyclo[2.1.1]hexane-5-carbonitrile.

Molecular Properties

Compound Name1-azabicyclo[2.1.1]hexane-5-carbonitrile
PubChem CID171034821
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name1-azabicyclo[2.1.1]hexane-5-carbonitrile
SMILESN#CC1C2CCN1C2
InChIInChI=1S/C6H8N2/c7-3-6-5-1-2-8(6)4-5/h5-6H,1-2,4H2
InChIKeyFBFMGDHMQFJSHN-UHFFFAOYSA-N
XLogP0.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.1.1]hexane-5-carbonitrile?
The IUPAC name of 1-azabicyclo[2.1.1]hexane-5-carbonitrile (CID 171034821) is 1-azabicyclo[2.1.1]hexane-5-carbonitrile.
What is the SMILES notation for 1-azabicyclo[2.1.1]hexane-5-carbonitrile?
The canonical SMILES for 1-azabicyclo[2.1.1]hexane-5-carbonitrile is N#CC1C2CCN1C2.
What is the InChIKey of 1-azabicyclo[2.1.1]hexane-5-carbonitrile?
The InChIKey is FBFMGDHMQFJSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c7-3-6-5-1-2-8(6)4-5/h5-6H,1-2,4H2.
What are the key properties of 1-azabicyclo[2.1.1]hexane-5-carbonitrile?
1-azabicyclo[2.1.1]hexane-5-carbonitrile has a molecular weight of 108.14 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.1.1]hexane-5-carbonitrile is sourced from PubChem (CID 171034821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).