3-azidocyclohexane-1,2-dione

C6H7N3O2 — CID 14670211

IUPAC3-azidocyclohexane-1,2-dione
SMILES[N-]=[N+]=NC1CCCC(=O)C1=O
InChIInChI=1S/C6H7N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4H,1-3H2
InChIKeyUIELKXJPKMHUCD-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.99
Rot. Bonds1

About 3-azidocyclohexane-1,2-dione

3-azidocyclohexane-1,2-dione (PubChem CID 14670211) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 3-azidocyclohexane-1,2-dione.

Molecular Properties

Compound Name3-azidocyclohexane-1,2-dione
PubChem CID14670211
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name3-azidocyclohexane-1,2-dione
SMILES[N-]=[N+]=NC1CCCC(=O)C1=O
InChIInChI=1S/C6H7N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4H,1-3H2
InChIKeyUIELKXJPKMHUCD-UHFFFAOYSA-N
XLogP0.99
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidocyclohexane-1,2-dione?
The IUPAC name of 3-azidocyclohexane-1,2-dione (CID 14670211) is 3-azidocyclohexane-1,2-dione.
What is the SMILES notation for 3-azidocyclohexane-1,2-dione?
The canonical SMILES for 3-azidocyclohexane-1,2-dione is [N-]=[N+]=NC1CCCC(=O)C1=O.
What is the InChIKey of 3-azidocyclohexane-1,2-dione?
The InChIKey is UIELKXJPKMHUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4H,1-3H2.
What are the key properties of 3-azidocyclohexane-1,2-dione?
3-azidocyclohexane-1,2-dione has a molecular weight of 153.14 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidocyclohexane-1,2-dione is sourced from PubChem (CID 14670211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).