6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one

C11H11Cl2NO2 — CID 82232950

IUPAC6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(Cl)cc(Cl)c2NC1=O
InChIInChI=1S/C11H11Cl2NO2/c1-11(2)5-16-8-4-6(12)3-7(13)9(8)14-10(11)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeySQIMSEOXGJIZDW-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.35
Rot. Bonds

About 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one

6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82232950) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID82232950
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(Cl)cc(Cl)c2NC1=O
InChIInChI=1S/C11H11Cl2NO2/c1-11(2)5-16-8-4-6(12)3-7(13)9(8)14-10(11)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeySQIMSEOXGJIZDW-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 82230901
7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 82234072
1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40957291
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
CID 89378856
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
6-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099747
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188572

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one (CID 82232950) is 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)COc2cc(Cl)cc(Cl)c2NC1=O.
What is the InChIKey of 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is SQIMSEOXGJIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-11(2)5-16-8-4-6(12)3-7(13)9(8)14-10(11)15/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 260.12 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).