azidocycloheptane

C7H13N3 — CID 14917746

IUPACazidocycloheptane
SMILES[N-]=[N+]=NC1CCCCCC1
InChIInChI=1S/C7H13N3/c8-10-9-7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyXCBYPQHUMDMWJS-UHFFFAOYSA-N
MW139.20 g/mol
LogP3.02
Rot. Bonds1

About azidocycloheptane

azidocycloheptane (PubChem CID 14917746) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is azidocycloheptane.

Molecular Properties

Compound Nameazidocycloheptane
PubChem CID14917746
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Nameazidocycloheptane
SMILES[N-]=[N+]=NC1CCCCCC1
InChIInChI=1S/C7H13N3/c8-10-9-7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyXCBYPQHUMDMWJS-UHFFFAOYSA-N
XLogP3.02
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 53.02
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azidocycloheptane?
The IUPAC name of azidocycloheptane (CID 14917746) is azidocycloheptane.
What is the SMILES notation for azidocycloheptane?
The canonical SMILES for azidocycloheptane is [N-]=[N+]=NC1CCCCCC1.
What is the InChIKey of azidocycloheptane?
The InChIKey is XCBYPQHUMDMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c8-10-9-7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of azidocycloheptane?
azidocycloheptane has a molecular weight of 139.20 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azidocycloheptane is sourced from PubChem (CID 14917746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).