3,4,5,8-tetrahydro-2H-1,4-oxazocine

C6H11NO — CID 68604237

IUPAC3,4,5,8-tetrahydro-2H-1,4-oxazocine
SMILESC1=CCOCCNC1
InChIInChI=1S/C6H11NO/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2
InChIKeyBRNYALPBLWFVMI-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.16
Rot. Bonds

About 3,4,5,8-tetrahydro-2H-1,4-oxazocine

3,4,5,8-tetrahydro-2H-1,4-oxazocine (PubChem CID 68604237) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3,4,5,8-tetrahydro-2H-1,4-oxazocine.

Molecular Properties

Compound Name3,4,5,8-tetrahydro-2H-1,4-oxazocine
PubChem CID68604237
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3,4,5,8-tetrahydro-2H-1,4-oxazocine
SMILESC1=CCOCCNC1
InChIInChI=1S/C6H11NO/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2
InChIKeyBRNYALPBLWFVMI-UHFFFAOYSA-N
XLogP0.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.16
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 3,4,5,8-tetrahydro-2H-1,4-oxazocine?
The IUPAC name of 3,4,5,8-tetrahydro-2H-1,4-oxazocine (CID 68604237) is 3,4,5,8-tetrahydro-2H-1,4-oxazocine.
What is the SMILES notation for 3,4,5,8-tetrahydro-2H-1,4-oxazocine?
The canonical SMILES for 3,4,5,8-tetrahydro-2H-1,4-oxazocine is C1=CCOCCNC1.
What is the InChIKey of 3,4,5,8-tetrahydro-2H-1,4-oxazocine?
The InChIKey is BRNYALPBLWFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-2-5-8-6-4-7-3-1/h1-2,7H,3-6H2.
What are the key properties of 3,4,5,8-tetrahydro-2H-1,4-oxazocine?
3,4,5,8-tetrahydro-2H-1,4-oxazocine has a molecular weight of 113.16 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydro-2H-1,4-oxazocine is sourced from PubChem (CID 68604237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).