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

C9H17NO2 — CID 71757049

IUPAC6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCOC1CCC2OCCNC2C1
InChIInChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3
InChIKeyHQIXYPVUXMMMRA-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.54
Rot. Bonds1

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

6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 71757049) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID71757049
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCOC1CCC2OCCNC2C1
InChIInChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3
InChIKeyHQIXYPVUXMMMRA-UHFFFAOYSA-N
XLogP0.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 71757049) is 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is COC1CCC2OCCNC2C1.
What is the InChIKey of 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is HQIXYPVUXMMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-11-7-2-3-9-8(6-7)10-4-5-12-9/h7-10H,2-6H2,1H3.
What are the key properties of 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 171.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 71757049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).