6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine

C12H14BrClO2 — CID 65433778

IUPAC6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1cc(C)c(Br)c2c1CCOCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9H,3-4,6H2,1-2H3
InChIKeyGIRULZHXFDEWAM-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.62
Rot. Bonds1

About 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine

6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 65433778) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID65433778
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCOc1cc(C)c(Br)c2c1CCOCC2Cl
InChIInChI=1S/C12H14BrClO2/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9H,3-4,6H2,1-2H3
InChIKeyGIRULZHXFDEWAM-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine with MolForge

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Related Compounds

6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
5-chloro-9-methoxy-6-methyl-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735648
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
6-bromo-5-chloro-9-ethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62735459
4-bromo-1-methoxy-N,3,7-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 65433004
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 105057519
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651
2-(2-bromo-5,6-dimethoxy-3-methylphenyl)piperidine
CID 117499567
4-bromo-1-methoxy-3,7-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 65434931

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine (CID 65433778) is 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine is COc1cc(C)c(Br)c2c1CCOCC2Cl.
What is the InChIKey of 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is GIRULZHXFDEWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
6-bromo-5-chloro-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 305.60 g/mol, XLogP of 3.62, 1 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-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 65433778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).