2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol

C9H11NO2 — CID 83826794

IUPAC2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
SMILESOc1ccc2c(c1)OCCNC2
InChIInChI=1S/C9H11NO2/c11-8-2-1-7-6-10-3-4-12-9(7)5-8/h1-2,5,10-11H,3-4,6H2
InChIKeyJILNIAMTKRTMFM-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.87
Rot. Bonds

About 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol

2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol (PubChem CID 83826794) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
PubChem CID83826794
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
SMILESOc1ccc2c(c1)OCCNC2
InChIInChI=1S/C9H11NO2/c11-8-2-1-7-6-10-3-4-12-9(7)5-8/h1-2,5,10-11H,3-4,6H2
InChIKeyJILNIAMTKRTMFM-UHFFFAOYSA-N
XLogP0.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol (CID 83826794) is 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol is Oc1ccc2c(c1)OCCNC2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol?
The InChIKey is JILNIAMTKRTMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-2-1-7-6-10-3-4-12-9(7)5-8/h1-2,5,10-11H,3-4,6H2.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol?
2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol has a molecular weight of 165.19 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol is sourced from PubChem (CID 83826794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).