3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine

C8H13NO2 — CID 142566165

IUPAC3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine
SMILESCC1=NOC2CCCCC2O1
InChIInChI=1S/C8H13NO2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h7-8H,2-5H2,1H3
InChIKeyGFFLWSPLDOOMDK-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.68
Rot. Bonds

About 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine

3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine (PubChem CID 142566165) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine.

Molecular Properties

Compound Name3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine
PubChem CID142566165
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine
SMILESCC1=NOC2CCCCC2O1
InChIInChI=1S/C8H13NO2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h7-8H,2-5H2,1H3
InChIKeyGFFLWSPLDOOMDK-UHFFFAOYSA-N
XLogP1.68
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine?
The IUPAC name of 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine (CID 142566165) is 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine.
What is the SMILES notation for 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine?
The canonical SMILES for 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine is CC1=NOC2CCCCC2O1.
What is the InChIKey of 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine?
The InChIKey is GFFLWSPLDOOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6-9-11-8-5-3-2-4-7(8)10-6/h7-8H,2-5H2,1H3.
What are the key properties of 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine?
3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine has a molecular weight of 155.20 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4a,5,6,7,8,8a-hexahydro-1,4,2-benzodioxazine is sourced from PubChem (CID 142566165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).