ethane;spiro[2.5]octane-6-carbonyl azide

C11H19N3O — CID 153389473

IUPACethane;spiro[2.5]octane-6-carbonyl azide
SMILESCC.[N-]=[N+]=NC(=O)C1CCC2(CC1)CC2
InChIInChI=1S/C9H13N3O.C2H6/c10-12-11-8(13)7-1-3-9(4-2-7)5-6-9;1-2/h7H,1-6H2;1-2H3
InChIKeyKTAMHOYBGXWCTE-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.82
Rot. Bonds1

About ethane;spiro[2.5]octane-6-carbonyl azide

ethane;spiro[2.5]octane-6-carbonyl azide (PubChem CID 153389473) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;spiro[2.5]octane-6-carbonyl azide.

Molecular Properties

Compound Nameethane;spiro[2.5]octane-6-carbonyl azide
PubChem CID153389473
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Nameethane;spiro[2.5]octane-6-carbonyl azide
SMILESCC.[N-]=[N+]=NC(=O)C1CCC2(CC1)CC2
InChIInChI=1S/C9H13N3O.C2H6/c10-12-11-8(13)7-1-3-9(4-2-7)5-6-9;1-2/h7H,1-6H2;1-2H3
InChIKeyKTAMHOYBGXWCTE-UHFFFAOYSA-N
XLogP3.82
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.82
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 ethane;spiro[2.5]octane-6-carbonyl azide?
The IUPAC name of ethane;spiro[2.5]octane-6-carbonyl azide (CID 153389473) is ethane;spiro[2.5]octane-6-carbonyl azide.
What is the SMILES notation for ethane;spiro[2.5]octane-6-carbonyl azide?
The canonical SMILES for ethane;spiro[2.5]octane-6-carbonyl azide is CC.[N-]=[N+]=NC(=O)C1CCC2(CC1)CC2.
What is the InChIKey of ethane;spiro[2.5]octane-6-carbonyl azide?
The InChIKey is KTAMHOYBGXWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.C2H6/c10-12-11-8(13)7-1-3-9(4-2-7)5-6-9;1-2/h7H,1-6H2;1-2H3.
What are the key properties of ethane;spiro[2.5]octane-6-carbonyl azide?
ethane;spiro[2.5]octane-6-carbonyl azide has a molecular weight of 209.29 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;spiro[2.5]octane-6-carbonyl azide is sourced from PubChem (CID 153389473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).