3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C9H17NO — CID 13172216

IUPAC3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCN1COC2CCCCC2C1
InChIInChI=1S/C9H17NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h8-9H,2-7H2,1H3
InChIKeyIXRDFWRZZIGVAD-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.46
Rot. Bonds

About 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 13172216) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID13172216
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCN1COC2CCCCC2C1
InChIInChI=1S/C9H17NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h8-9H,2-7H2,1H3
InChIKeyIXRDFWRZZIGVAD-UHFFFAOYSA-N
XLogP1.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 13172216) is 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is CN1COC2CCCCC2C1.
What is the InChIKey of 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is IXRDFWRZZIGVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-6-8-4-2-3-5-9(8)11-7-10/h8-9H,2-7H2,1H3.
What are the key properties of 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 155.24 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 13172216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).