8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C9H9NO3 — CID 59403478

IUPAC8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2cc(O)ccc21
InChIInChI=1S/C9H9NO3/c11-6-1-2-7-8(5-6)13-4-3-10-9(7)12/h1-2,5,11H,3-4H2,(H,10,12)
InChIKeyUPEPOORKWSYULD-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.51
Rot. Bonds

About 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 59403478) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID59403478
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2cc(O)ccc21
InChIInChI=1S/C9H9NO3/c11-6-1-2-7-8(5-6)13-4-3-10-9(7)12/h1-2,5,11H,3-4H2,(H,10,12)
InChIKeyUPEPOORKWSYULD-UHFFFAOYSA-N
XLogP0.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 59403478) is 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2cc(O)ccc21.
What is the InChIKey of 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is UPEPOORKWSYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-6-1-2-7-8(5-6)13-4-3-10-9(7)12/h1-2,5,11H,3-4H2,(H,10,12).
What are the key properties of 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 179.18 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 59403478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).