2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione

C14H21NO3 — CID 6613000

IUPAC2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione
SMILESO=C1CCC=CCCC(=O)OC2CCCCC2N1
InChIInChI=1S/C14H21NO3/c16-13-9-3-1-2-4-10-14(17)18-12-8-6-5-7-11(12)15-13/h1-2,11-12H,3-10H2,(H,15,16)
InChIKeyDKBIRRLZUYTZBR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds

About 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione

2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione (PubChem CID 6613000) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione.

Molecular Properties

Compound Name2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione
PubChem CID6613000
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione
SMILESO=C1CCC=CCCC(=O)OC2CCCCC2N1
InChIInChI=1S/C14H21NO3/c16-13-9-3-1-2-4-10-14(17)18-12-8-6-5-7-11(12)15-13/h1-2,11-12H,3-10H2,(H,15,16)
InChIKeyDKBIRRLZUYTZBR-UHFFFAOYSA-N
XLogP2.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
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 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione?
The IUPAC name of 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione (CID 6613000) is 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione.
What is the SMILES notation for 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione?
The canonical SMILES for 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione is O=C1CCC=CCCC(=O)OC2CCCCC2N1.
What is the InChIKey of 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione?
The InChIKey is DKBIRRLZUYTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13-9-3-1-2-4-10-14(17)18-12-8-6-5-7-11(12)15-13/h1-2,11-12H,3-10H2,(H,15,16).
What are the key properties of 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione?
2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione has a molecular weight of 251.33 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-11-azabicyclo[10.4.0]hexadec-6-ene-3,10-dione is sourced from PubChem (CID 6613000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).