3-azidocyclohexene

C6H9N3 — CID 11007889

IUPAC3-azidocyclohexene
SMILES[N-]=[N+]=NC1C=CCCC1
InChIInChI=1S/C6H9N3/c7-9-8-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyKKAWZKUTSDQAJT-UHFFFAOYSA-N
MW123.16 g/mol
LogP2.41
Rot. Bonds1

About 3-azidocyclohexene

3-azidocyclohexene (PubChem CID 11007889) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 3-azidocyclohexene.

Molecular Properties

Compound Name3-azidocyclohexene
PubChem CID11007889
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name3-azidocyclohexene
SMILES[N-]=[N+]=NC1C=CCCC1
InChIInChI=1S/C6H9N3/c7-9-8-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKeyKKAWZKUTSDQAJT-UHFFFAOYSA-N
XLogP2.41
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-azidocyclohexene?
The IUPAC name of 3-azidocyclohexene (CID 11007889) is 3-azidocyclohexene.
What is the SMILES notation for 3-azidocyclohexene?
The canonical SMILES for 3-azidocyclohexene is [N-]=[N+]=NC1C=CCCC1.
What is the InChIKey of 3-azidocyclohexene?
The InChIKey is KKAWZKUTSDQAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-9-8-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2.
What are the key properties of 3-azidocyclohexene?
3-azidocyclohexene has a molecular weight of 123.16 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidocyclohexene is sourced from PubChem (CID 11007889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).