5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H15NO3 — CID 71790504

IUPAC5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)C1CC=CCC1)C2
InChIInChI=1S/C12H15NO3/c14-11(8-4-2-1-3-5-8)13-7-9-6-10(13)12(15)16-9/h1-2,8-10H,3-7H2
InChIKeyDXOUVFHUSGWLAZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.87
Rot. Bonds1

About 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 71790504) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID71790504
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1OC2CC1N(C(=O)C1CC=CCC1)C2
InChIInChI=1S/C12H15NO3/c14-11(8-4-2-1-3-5-8)13-7-9-6-10(13)12(15)16-9/h1-2,8-10H,3-7H2
InChIKeyDXOUVFHUSGWLAZ-UHFFFAOYSA-N
XLogP0.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 71790504) is 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1OC2CC1N(C(=O)C1CC=CCC1)C2.
What is the InChIKey of 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is DXOUVFHUSGWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-11(8-4-2-1-3-5-8)13-7-9-6-10(13)12(15)16-9/h1-2,8-10H,3-7H2.
What are the key properties of 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 221.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohex-3-ene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 71790504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).