3-azido-1-azabicyclo[2.2.2]octane

C7H12N4 — CID 19610895

IUPAC3-azido-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=NC1CN2CCC1CC2
InChIInChI=1S/C7H12N4/c8-10-9-7-5-11-3-1-6(7)2-4-11/h6-7H,1-5H2
InChIKeyGLWQAKJENGVGOU-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.39
Rot. Bonds1

About 3-azido-1-azabicyclo[2.2.2]octane

3-azido-1-azabicyclo[2.2.2]octane (PubChem CID 19610895) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-azido-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-azido-1-azabicyclo[2.2.2]octane
PubChem CID19610895
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name3-azido-1-azabicyclo[2.2.2]octane
SMILES[N-]=[N+]=NC1CN2CCC1CC2
InChIInChI=1S/C7H12N4/c8-10-9-7-5-11-3-1-6(7)2-4-11/h6-7H,1-5H2
InChIKeyGLWQAKJENGVGOU-UHFFFAOYSA-N
XLogP1.39
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-nitroso-1-azabicyclo[2.2.2]octane
CID 122592122
4-azido-1-methylsulfonylpiperidin-3-ol
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(3R,4R)-4-azido-1-methylpiperidin-3-ol
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2,5-diazidocyclopentan-1-ol
CID 85255446
trans-(3R,4R)-3,4-diazidocyclopentan-1-ol
CID 173485365
(4aS,6R,8aS)-6-azido-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58075238
(3S,4R)-3,4-diazidopyrrolidine-1-carboxylic acid
CID 170159879
(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane
CID 102065572
(3R,4S)-3,4-diazidothiolane
CID 89359804
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
(3R)-3-bromo-1-azabicyclo[2.2.2]octane
CID 51885065
(3R,4R)-4-azido-1-propylpiperidin-3-ol
CID 149434789

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-azido-1-azabicyclo[2.2.2]octane (CID 19610895) is 3-azido-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-azido-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-azido-1-azabicyclo[2.2.2]octane is [N-]=[N+]=NC1CN2CCC1CC2.
What is the InChIKey of 3-azido-1-azabicyclo[2.2.2]octane?
The InChIKey is GLWQAKJENGVGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c8-10-9-7-5-11-3-1-6(7)2-4-11/h6-7H,1-5H2.
What are the key properties of 3-azido-1-azabicyclo[2.2.2]octane?
3-azido-1-azabicyclo[2.2.2]octane has a molecular weight of 152.20 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19610895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).