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

C11H12BrNO2 — CID 82233522

IUPAC9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCc1cc(Br)c2c(c1)NC(=O)CCO2
InChIInChI=1S/C11H12BrNO2/c1-2-7-5-8(12)11-9(6-7)13-10(14)3-4-15-11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyKLHWESYJAKJSRE-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.73
Rot. Bonds1

About 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82233522) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82233522
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCc1cc(Br)c2c(c1)NC(=O)CCO2
InChIInChI=1S/C11H12BrNO2/c1-2-7-5-8(12)11-9(6-7)13-10(14)3-4-15-11/h5-6H,2-4H2,1H3,(H,13,14)
InChIKeyKLHWESYJAKJSRE-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-9-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230446
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
7-bromo-N-(4-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-9-sulfonamide
CID 167344399
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
8-bromo-6-tert-butyl-4H-1,4-benzoxazin-3-one
CID 50878735
7-amino-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230635
7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231827
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234328
6-amino-8-bromo-4H-1,4-benzoxazin-3-one
CID 82231984
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687954

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82233522) is 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CCc1cc(Br)c2c(c1)NC(=O)CCO2.
What is the InChIKey of 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is KLHWESYJAKJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-7-5-8(12)11-9(6-7)13-10(14)3-4-15-11/h5-6H,2-4H2,1H3,(H,13,14).
What are the key properties of 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 270.13 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).