(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile

C8H12N2 — CID 25013535

IUPAC(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1(C)[C@@H]2[C@@H](C#N)NC[C@@H]21
InChIInChI=1S/C8H12N2/c1-8(2)5-4-10-6(3-9)7(5)8/h5-7,10H,4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyZLISHYOBWCRHFE-XVMARJQXSA-N
MW136.20 g/mol
LogP0.75
Rot. Bonds

About (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile

(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile (PubChem CID 25013535) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
PubChem CID25013535
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile
SMILESCC1(C)[C@@H]2[C@@H](C#N)NC[C@@H]21
InChIInChI=1S/C8H12N2/c1-8(2)5-4-10-6(3-9)7(5)8/h5-7,10H,4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyZLISHYOBWCRHFE-XVMARJQXSA-N
XLogP0.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile (CID 25013535) is (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile is CC1(C)[C@@H]2[C@@H](C#N)NC[C@@H]21.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
The InChIKey is ZLISHYOBWCRHFE-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12N2/c1-8(2)5-4-10-6(3-9)7(5)8/h5-7,10H,4H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile?
(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonitrile is sourced from PubChem (CID 25013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).