3,6-diazidocyclohexene

C6H8N6 — CID 85435354

IUPAC3,6-diazidocyclohexene
SMILES[N-]=[N+]=NC1C=CC(N=[N+]=[N-])CC1
InChIInChI=1S/C6H8N6/c7-11-9-5-1-2-6(4-3-5)10-12-8/h1-2,5-6H,3-4H2
InChIKeyQUKBNTPDVYGMAP-UHFFFAOYSA-N
MW164.17 g/mol
LogP2.69
Rot. Bonds2

About 3,6-diazidocyclohexene

3,6-diazidocyclohexene (PubChem CID 85435354) has the molecular formula C6H8N6 and a molecular weight of 164.17 g/mol. Its IUPAC name is 3,6-diazidocyclohexene.

Molecular Properties

Compound Name3,6-diazidocyclohexene
PubChem CID85435354
Molecular FormulaC6H8N6
Molecular Weight164.17 g/mol
Exact Mass164.08
IUPAC Name3,6-diazidocyclohexene
SMILES[N-]=[N+]=NC1C=CC(N=[N+]=[N-])CC1
InChIInChI=1S/C6H8N6/c7-11-9-5-1-2-6(4-3-5)10-12-8/h1-2,5-6H,3-4H2
InChIKeyQUKBNTPDVYGMAP-UHFFFAOYSA-N
XLogP2.69
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 52.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazidocyclohexene?
The IUPAC name of 3,6-diazidocyclohexene (CID 85435354) is 3,6-diazidocyclohexene.
What is the SMILES notation for 3,6-diazidocyclohexene?
The canonical SMILES for 3,6-diazidocyclohexene is [N-]=[N+]=NC1C=CC(N=[N+]=[N-])CC1.
What is the InChIKey of 3,6-diazidocyclohexene?
The InChIKey is QUKBNTPDVYGMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6/c7-11-9-5-1-2-6(4-3-5)10-12-8/h1-2,5-6H,3-4H2.
What are the key properties of 3,6-diazidocyclohexene?
3,6-diazidocyclohexene has a molecular weight of 164.17 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazidocyclohexene is sourced from PubChem (CID 85435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).