7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C9H8BrNO2 — CID 79017513

IUPAC7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(Br)cc2N1
InChIInChI=1S/C9H8BrNO2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyKLZJMDMPVXMRJW-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.17
Rot. Bonds

About 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 79017513) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID79017513
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2ccc(Br)cc2N1
InChIInChI=1S/C9H8BrNO2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChIKeyKLZJMDMPVXMRJW-UHFFFAOYSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 79017513) is 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2ccc(Br)cc2N1.
What is the InChIKey of 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is KLZJMDMPVXMRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-6-1-2-8-7(5-6)11-9(12)3-4-13-8/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 242.07 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 79017513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).