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

C12H14BrClO2 — CID 62735459

IUPAC6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCOc1ccc(Br)c2c1CCOCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-2-16-11-4-3-9(13)12-8(11)5-6-15-7-10(12)14/h3-4,10H,2,5-7H2,1H3
InChIKeyQDZWSJIMWXSXEQ-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.70
Rot. Bonds2

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

6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62735459) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62735459
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCCOc1ccc(Br)c2c1CCOCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-2-16-11-4-3-9(13)12-8(11)5-6-15-7-10(12)14/h3-4,10H,2,5-7H2,1H3
InChIKeyQDZWSJIMWXSXEQ-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735648
8-bromo-5-ethoxy-3,4-dihydro-1,2-benzodioxine
CID 22498498
4-bromo-1-ethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62737842
6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 65433778
7-bromo-1-chloro-4-ethoxy-3,3-dimethyl-1,2-dihydroindene
CID 79838057
4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62732047
(1R)-8-bromo-5-ethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417812
8-bromo-5-ethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417517
2-(6-bromo-3-ethoxy-2-fluorophenyl)-1,3-dioxole
CID 141333473
8-bromo-5-ethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 62732048
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine (CID 62735459) is 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine is CCOc1ccc(Br)c2c1CCOCC2Cl.
What is the InChIKey of 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is QDZWSJIMWXSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-11-4-3-9(13)12-8(11)5-6-15-7-10(12)14/h3-4,10H,2,5-7H2,1H3.
What are the key properties of 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine?
6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 305.60 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62735459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).