3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C8H15NO — CID 16762484

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESC1CCC2OCCNC2C1
InChIInChI=1S/C8H15NO/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2
InChIKeyAGYZKRGPZJEWPN-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.92
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 16762484) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID16762484
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESC1CCC2OCCNC2C1
InChIInChI=1S/C8H15NO/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2
InChIKeyAGYZKRGPZJEWPN-UHFFFAOYSA-N
XLogP0.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 16762484) is 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is C1CCC2OCCNC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is AGYZKRGPZJEWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 141.21 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 16762484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).