(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C6H8N2 — CID 89360005

IUPAC(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CC2N1
InChIInChI=1S/C6H8N2/c7-3-5-1-4-2-6(4)8-5/h4-6,8H,1-2H2/t4-,5+,6?/m1/s1
InChIKeyZQSMZFIOPBRRKZ-XSYQQOMZSA-N
MW108.14 g/mol
LogP0.26
Rot. Bonds

About (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 89360005) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID89360005
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CC2N1
InChIInChI=1S/C6H8N2/c7-3-5-1-4-2-6(4)8-5/h4-6,8H,1-2H2/t4-,5+,6?/m1/s1
InChIKeyZQSMZFIOPBRRKZ-XSYQQOMZSA-N
XLogP0.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 89360005) is (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2CC2N1.
What is the InChIKey of (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is ZQSMZFIOPBRRKZ-XSYQQOMZSA-N. The full InChI is InChI=1S/C6H8N2/c7-3-5-1-4-2-6(4)8-5/h4-6,8H,1-2H2/t4-,5+,6?/m1/s1.
What are the key properties of (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 108.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 89360005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).