8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C9H6BrCl2NO2 — CID 82234328

IUPAC8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2c(Cl)c(Br)cc(Cl)c2N1
InChIInChI=1S/C9H6BrCl2NO2/c10-4-3-5(11)8-9(7(4)12)15-2-1-6(14)13-8/h3H,1-2H2,(H,13,14)
InChIKeyRLMBJNZKRZJWIW-UHFFFAOYSA-N
MW310.96 g/mol
LogP3.48
Rot. Bonds

About 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one

8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82234328) has the molecular formula C9H6BrCl2NO2 and a molecular weight of 310.96 g/mol. Its IUPAC name is 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82234328
Molecular FormulaC9H6BrCl2NO2
Molecular Weight310.96 g/mol
Exact Mass308.90
IUPAC Name8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2c(Cl)c(Br)cc(Cl)c2N1
InChIInChI=1S/C9H6BrCl2NO2/c10-4-3-5(11)8-9(7(4)12)15-2-1-6(14)13-8/h3H,1-2H2,(H,13,14)
InChIKeyRLMBJNZKRZJWIW-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 8-bromo-6,9-dichloro-3,5-dihydro-2H-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

7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 79017605
7-amino-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230635
9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231876
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
7-acetyl-9-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231827
6-bromo-7-chloro-3,4-dihydroisochromen-1-one
CID 130120714
5-chloro-4H-benzo[h][1,4]benzoxazin-3-one
CID 121012100
8-chloro-6-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 14268518
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
5,6-dichloro-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 12899435
6-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 115098323

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82234328) is 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2c(Cl)c(Br)cc(Cl)c2N1.
What is the InChIKey of 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is RLMBJNZKRZJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2NO2/c10-4-3-5(11)8-9(7(4)12)15-2-1-6(14)13-8/h3H,1-2H2,(H,13,14).
What are the key properties of 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 310.96 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6,9-dichloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).