6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol

C12H15BrO3 — CID 65433390

IUPAC6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
SMILESCOc1cc(C)c(Br)c2c1CCOCC2O
InChIInChI=1S/C12H15BrO3/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9,14H,3-4,6H2,1-2H3
InChIKeyNCAREPIFFCYEEF-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.37
Rot. Bonds1

About 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol

6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (PubChem CID 65433390) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol.

Molecular Properties

Compound Name6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
PubChem CID65433390
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
SMILESCOc1cc(C)c(Br)c2c1CCOCC2O
InChIInChI=1S/C12H15BrO3/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9,14H,3-4,6H2,1-2H3
InChIKeyNCAREPIFFCYEEF-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The IUPAC name of 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (CID 65433390) is 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol.
What is the SMILES notation for 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The canonical SMILES for 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol is COc1cc(C)c(Br)c2c1CCOCC2O.
What is the InChIKey of 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The InChIKey is NCAREPIFFCYEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-5-10(15-2)8-3-4-16-6-9(14)11(8)12(7)13/h5,9,14H,3-4,6H2,1-2H3.
What are the key properties of 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol has a molecular weight of 287.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol is sourced from PubChem (CID 65433390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).