8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C13H16BrNO2 — CID 123478301

IUPAC8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2/c1-4-15-10-6-5-9(14)7-11(10)17-8-13(2,3)12(15)16/h5-7H,4,8H2,1-3H3
InChIKeyIEBKOOKMXLOWTP-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.22
Rot. Bonds1

About 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 123478301) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID123478301
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(Br)ccc21
InChIInChI=1S/C13H16BrNO2/c1-4-15-10-6-5-9(14)7-11(10)17-8-13(2,3)12(15)16/h5-7H,4,8H2,1-3H3
InChIKeyIEBKOOKMXLOWTP-UHFFFAOYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 123478301) is 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is IEBKOOKMXLOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-15-10-6-5-9(14)7-11(10)17-8-13(2,3)12(15)16/h5-7H,4,8H2,1-3H3.
What are the key properties of 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 298.18 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 123478301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).