5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine

C10H9BrCl2O — CID 62738240

IUPAC5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine
SMILESClc1ccc(Cl)c2c1CCOCC2Br
InChIInChI=1S/C10H9BrCl2O/c11-7-5-14-4-3-6-8(12)1-2-9(13)10(6)7/h1-2,7H,3-5H2
InChIKeyOCPWPPBBHWBHDI-UHFFFAOYSA-N
MW295.99 g/mol
LogP4.00
Rot. Bonds

About 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine

5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62738240) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62738240
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine
SMILESClc1ccc(Cl)c2c1CCOCC2Br
InChIInChI=1S/C10H9BrCl2O/c11-7-5-14-4-3-6-8(12)1-2-9(13)10(6)7/h1-2,7H,3-5H2
InChIKeyOCPWPPBBHWBHDI-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine 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

6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62737289
3-bromooxan-4-one
CID 22224541
5-chloro-3,4-dihydro-1H-isochromene
CID 10821012
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
8-chloro-3,4-dihydro-1H-isochromene
CID 90917909
5,7,9-trichloro-1,2,4,5-tetrahydro-3-benzoxepine
CID 62736021
4-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)piperidine
CID 117348278
(1R)-7-bromo-4-chloro-2,3-dihydro-1H-inden-1-amine
CID 131076803
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
CID 167913171
5-chloro-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]oxepine
CID 114287059
(3R)-3-(2,6-dichlorophenyl)morpholine;hydrochloride
CID 171192450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine (CID 62738240) is 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine is Clc1ccc(Cl)c2c1CCOCC2Br.
What is the InChIKey of 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is OCPWPPBBHWBHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c11-7-5-14-4-3-6-8(12)1-2-9(13)10(6)7/h1-2,7H,3-5H2.
What are the key properties of 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine?
5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 295.99 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,9-dichloro-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62738240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).