7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H10ClNO3 — CID 82231827

IUPAC7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cc(Cl)c2c(c1)NC(=O)CCO2
InChIInChI=1S/C11H10ClNO3/c1-6(14)7-4-8(12)11-9(5-7)13-10(15)2-3-16-11/h4-5H,2-3H2,1H3,(H,13,15)
InChIKeyXZXBLOFHZIBWJF-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.26
Rot. Bonds1

About 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231827) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231827
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(=O)c1cc(Cl)c2c(c1)NC(=O)CCO2
InChIInChI=1S/C11H10ClNO3/c1-6(14)7-4-8(12)11-9(5-7)13-10(15)2-3-16-11/h4-5H,2-3H2,1H3,(H,13,15)
InChIKeyXZXBLOFHZIBWJF-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230635
6-acetyl-8-tert-butyl-4H-1,4-benzoxazin-3-one
CID 22930196
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
7-amino-9-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230446
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
9-bromo-7-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82233522
8-chloro-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230687
8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234328
N-(4-acetylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770796
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
1-(8-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 58909934

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231827) is 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(=O)c1cc(Cl)c2c(c1)NC(=O)CCO2.
What is the InChIKey of 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is XZXBLOFHZIBWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-6(14)7-4-8(12)11-9(5-7)13-10(15)2-3-16-11/h4-5H,2-3H2,1H3,(H,13,15).
What are the key properties of 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 239.66 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).