5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine

C6H11NO2 — CID 58054167

IUPAC5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
SMILESCOC1=NCCOCC1
InChIInChI=1S/C6H11NO2/c1-8-6-2-4-9-5-3-7-6/h2-5H2,1H3
InChIKeyXQICQNFSVCHSCV-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.45
Rot. Bonds

About 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine

5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine (PubChem CID 58054167) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
PubChem CID58054167
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
SMILESCOC1=NCCOCC1
InChIInChI=1S/C6H11NO2/c1-8-6-2-4-9-5-3-7-6/h2-5H2,1H3
InChIKeyXQICQNFSVCHSCV-UHFFFAOYSA-N
XLogP0.45
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine (CID 58054167) is 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine is COC1=NCCOCC1.
What is the InChIKey of 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is XQICQNFSVCHSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-8-6-2-4-9-5-3-7-6/h2-5H2,1H3.
What are the key properties of 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 129.16 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 58054167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).