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

C11H13BrO2 — CID 107287206

IUPAC6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCc1ccc(Br)c2c1OCCCC2O
InChIInChI=1S/C11H13BrO2/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9,13H,2-3,6H2,1H3
InChIKeyMTHGAQXRGGYAQP-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.96
Rot. Bonds

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

6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 107287206) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID107287206
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCc1ccc(Br)c2c1OCCCC2O
InChIInChI=1S/C11H13BrO2/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9,13H,2-3,6H2,1H3
InChIKeyMTHGAQXRGGYAQP-UHFFFAOYSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 107287206) is 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is Cc1ccc(Br)c2c1OCCCC2O.
What is the InChIKey of 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is MTHGAQXRGGYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-4-5-8(12)10-9(13)3-2-6-14-11(7)10/h4-5,9,13H,2-3,6H2,1H3.
What are the key properties of 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 257.13 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 107287206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).