4,5-dihydro-1,4-benzoxazepin-3-one

C9H9NO2 — CID 919801

IUPAC4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccccc2CN1
InChIInChI=1S/C9H9NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyLBZDEGAIDVFUHM-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.70
Rot. Bonds

About 4,5-dihydro-1,4-benzoxazepin-3-one

4,5-dihydro-1,4-benzoxazepin-3-one (PubChem CID 919801) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4,5-dihydro-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4,5-dihydro-1,4-benzoxazepin-3-one
PubChem CID919801
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4,5-dihydro-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccccc2CN1
InChIInChI=1S/C9H9NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)
InChIKeyLBZDEGAIDVFUHM-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,4-benzoxazepin-3-one?
The IUPAC name of 4,5-dihydro-1,4-benzoxazepin-3-one (CID 919801) is 4,5-dihydro-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4,5-dihydro-1,4-benzoxazepin-3-one?
The canonical SMILES for 4,5-dihydro-1,4-benzoxazepin-3-one is O=C1COc2ccccc2CN1.
What is the InChIKey of 4,5-dihydro-1,4-benzoxazepin-3-one?
The InChIKey is LBZDEGAIDVFUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11).
What are the key properties of 4,5-dihydro-1,4-benzoxazepin-3-one?
4,5-dihydro-1,4-benzoxazepin-3-one has a molecular weight of 163.18 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,4-benzoxazepin-3-one is sourced from PubChem (CID 919801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).