5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine

C9H15NO — CID 134352980

IUPAC5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine
SMILESCC1C=CCC2OCCNC12
InChIInChI=1S/C9H15NO/c1-7-3-2-4-8-9(7)10-5-6-11-8/h2-3,7-10H,4-6H2,1H3
InChIKeyFEHAXZHFMFSEIA-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.94
Rot. Bonds

About 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine

5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine (PubChem CID 134352980) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine
PubChem CID134352980
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine
SMILESCC1C=CCC2OCCNC12
InChIInChI=1S/C9H15NO/c1-7-3-2-4-8-9(7)10-5-6-11-8/h2-3,7-10H,4-6H2,1H3
InChIKeyFEHAXZHFMFSEIA-UHFFFAOYSA-N
XLogP0.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine?
The IUPAC name of 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine (CID 134352980) is 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine is CC1C=CCC2OCCNC12.
What is the InChIKey of 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine?
The InChIKey is FEHAXZHFMFSEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-3-2-4-8-9(7)10-5-6-11-8/h2-3,7-10H,4-6H2,1H3.
What are the key properties of 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine?
5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine has a molecular weight of 153.22 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,4a,5,8,8a-hexahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 134352980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).