3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one

C8H13NO2 — CID 45122826

IUPAC3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one
SMILESO=C1CNC2CCCCC2O1
InChIInChI=1S/C8H13NO2/c10-8-5-9-6-3-1-2-4-7(6)11-8/h6-7,9H,1-5H2
InChIKeyRSUIWLHVBMPSKB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.44
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one

3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one (PubChem CID 45122826) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one
PubChem CID45122826
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one
SMILESO=C1CNC2CCCCC2O1
InChIInChI=1S/C8H13NO2/c10-8-5-9-6-3-1-2-4-7(6)11-8/h6-7,9H,1-5H2
InChIKeyRSUIWLHVBMPSKB-UHFFFAOYSA-N
XLogP0.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one (CID 45122826) is 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one is O=C1CNC2CCCCC2O1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one?
The InChIKey is RSUIWLHVBMPSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c10-8-5-9-6-3-1-2-4-7(6)11-8/h6-7,9H,1-5H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one?
3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-2-one is sourced from PubChem (CID 45122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).