1,2-benzoxazepin-3-one

C9H7NO2 — CID 19981944

IUPAC1,2-benzoxazepin-3-one
SMILESO=C1C=Cc2ccccc2ON1
InChIInChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)12-10-9/h1-6H,(H,10,11)
InChIKeyHZRJIAKKDMLYFS-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.12
Rot. Bonds

About 1,2-benzoxazepin-3-one

1,2-benzoxazepin-3-one (PubChem CID 19981944) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1,2-benzoxazepin-3-one.

Molecular Properties

Compound Name1,2-benzoxazepin-3-one
PubChem CID19981944
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name1,2-benzoxazepin-3-one
SMILESO=C1C=Cc2ccccc2ON1
InChIInChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)12-10-9/h1-6H,(H,10,11)
InChIKeyHZRJIAKKDMLYFS-UHFFFAOYSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazepin-3-one?
The IUPAC name of 1,2-benzoxazepin-3-one (CID 19981944) is 1,2-benzoxazepin-3-one.
What is the SMILES notation for 1,2-benzoxazepin-3-one?
The canonical SMILES for 1,2-benzoxazepin-3-one is O=C1C=Cc2ccccc2ON1.
What is the InChIKey of 1,2-benzoxazepin-3-one?
The InChIKey is HZRJIAKKDMLYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)12-10-9/h1-6H,(H,10,11).
What are the key properties of 1,2-benzoxazepin-3-one?
1,2-benzoxazepin-3-one has a molecular weight of 161.16 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazepin-3-one is sourced from PubChem (CID 19981944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).