5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C11H15NO — CID 15179871

IUPAC5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOCc2ccccc2C1
InChIInChI=1S/C11H15NO/c1-12-6-7-13-9-11-5-3-2-4-10(11)8-12/h2-5H,6-9H2,1H3
InChIKeyWLALZKCWUQVAKH-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.65
Rot. Bonds

About 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 15179871) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID15179871
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCN1CCOCc2ccccc2C1
InChIInChI=1S/C11H15NO/c1-12-6-7-13-9-11-5-3-2-4-10(11)8-12/h2-5H,6-9H2,1H3
InChIKeyWLALZKCWUQVAKH-UHFFFAOYSA-N
XLogP1.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 15179871) is 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is CN1CCOCc2ccccc2C1.
What is the InChIKey of 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is WLALZKCWUQVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-12-6-7-13-9-11-5-3-2-4-10(11)8-12/h2-5H,6-9H2,1H3.
What are the key properties of 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 177.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 15179871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).