(1E)-3-oxocycloundecene-1-carbonyl azide

C12H17N3O2 — CID 12641980

IUPAC(1E)-3-oxocycloundecene-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)/C1=C/C(=O)CCCCCCCC1
InChIInChI=1S/C12H17N3O2/c13-15-14-12(17)10-7-5-3-1-2-4-6-8-11(16)9-10/h9H,1-8H2/b10-9+
InChIKeyVCZVMPQQGQAYEH-MDZDMXLPSA-N
MW235.29 g/mol
LogP3.45
Rot. Bonds1

About (1E)-3-oxocycloundecene-1-carbonyl azide

(1E)-3-oxocycloundecene-1-carbonyl azide (PubChem CID 12641980) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (1E)-3-oxocycloundecene-1-carbonyl azide.

Molecular Properties

Compound Name(1E)-3-oxocycloundecene-1-carbonyl azide
PubChem CID12641980
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(1E)-3-oxocycloundecene-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)/C1=C/C(=O)CCCCCCCC1
InChIInChI=1S/C12H17N3O2/c13-15-14-12(17)10-7-5-3-1-2-4-6-8-11(16)9-10/h9H,1-8H2/b10-9+
InChIKeyVCZVMPQQGQAYEH-MDZDMXLPSA-N
XLogP3.45
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.45
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-3-oxocycloundecene-1-carbonyl azide?
The IUPAC name of (1E)-3-oxocycloundecene-1-carbonyl azide (CID 12641980) is (1E)-3-oxocycloundecene-1-carbonyl azide.
What is the SMILES notation for (1E)-3-oxocycloundecene-1-carbonyl azide?
The canonical SMILES for (1E)-3-oxocycloundecene-1-carbonyl azide is [N-]=[N+]=NC(=O)/C1=C/C(=O)CCCCCCCC1.
What is the InChIKey of (1E)-3-oxocycloundecene-1-carbonyl azide?
The InChIKey is VCZVMPQQGQAYEH-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-15-14-12(17)10-7-5-3-1-2-4-6-8-11(16)9-10/h9H,1-8H2/b10-9+.
What are the key properties of (1E)-3-oxocycloundecene-1-carbonyl azide?
(1E)-3-oxocycloundecene-1-carbonyl azide has a molecular weight of 235.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-oxocycloundecene-1-carbonyl azide is sourced from PubChem (CID 12641980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).