(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile

C7H7N3 — CID 141220259

IUPAC(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
SMILESN#CC1[C@H]2CN(C#N)C[C@@H]12
InChIInChI=1S/C7H7N3/c8-1-5-6-2-10(4-9)3-7(5)6/h5-7H,2-3H2/t5?,6-,7+
InChIKeyQXNLKUWFFWRXLB-DGUCWDHESA-N
MW133.15 g/mol
LogP0.17
Rot. Bonds

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

(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile (PubChem CID 141220259) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile.

Molecular Properties

Compound Name(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
PubChem CID141220259
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile
SMILESN#CC1[C@H]2CN(C#N)C[C@@H]12
InChIInChI=1S/C7H7N3/c8-1-5-6-2-10(4-9)3-7(5)6/h5-7H,2-3H2/t5?,6-,7+
InChIKeyQXNLKUWFFWRXLB-DGUCWDHESA-N
XLogP0.17
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The IUPAC name of (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile (CID 141220259) is (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile.
What is the SMILES notation for (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The canonical SMILES for (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile is N#CC1[C@H]2CN(C#N)C[C@@H]12.
What is the InChIKey of (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
The InChIKey is QXNLKUWFFWRXLB-DGUCWDHESA-N. The full InChI is InChI=1S/C7H7N3/c8-1-5-6-2-10(4-9)3-7(5)6/h5-7H,2-3H2/t5?,6-,7+.
What are the key properties of (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile?
(1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile has a molecular weight of 133.15 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-azabicyclo[3.1.0]hexane-3,6-dicarbonitrile is sourced from PubChem (CID 141220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).