3-azabicyclo[3.1.0]hexane-2-carbonitrile

C12H16N4 — CID 158971531

IUPAC3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESN#CC1NCC2CC21.N#CC1NCC2CC21
InChIInChI=1S/2C6H8N2/c2*7-2-6-5-1-4(5)3-8-6/h2*4-6,8H,1,3H2
InChIKeyJNWPHSWTJXMBOQ-UHFFFAOYSA-N
MW216.29 g/mol
LogP0.24
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane-2-carbonitrile

3-azabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 158971531) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID158971531
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESN#CC1NCC2CC21.N#CC1NCC2CC21
InChIInChI=1S/2C6H8N2/c2*7-2-6-5-1-4(5)3-8-6/h2*4-6,8H,1,3H2
InChIKeyJNWPHSWTJXMBOQ-UHFFFAOYSA-N
XLogP0.24
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of 3-azabicyclo[3.1.0]hexane-2-carbonitrile (CID 158971531) is 3-azabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane-2-carbonitrile is N#CC1NCC2CC21.N#CC1NCC2CC21.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is JNWPHSWTJXMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8N2/c2*7-2-6-5-1-4(5)3-8-6/h2*4-6,8H,1,3H2.
What are the key properties of 3-azabicyclo[3.1.0]hexane-2-carbonitrile?
3-azabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 216.29 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 158971531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).