6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one

C12H11BrO3 — CID 62730597

IUPAC6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one
SMILESO=C1CCCc2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C12H11BrO3/c13-8-6-10-12(16-5-4-15-10)11-7(8)2-1-3-9(11)14/h6H,1-5H2
InChIKeyMZSXMPZOQUUWCS-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.74
Rot. Bonds

About 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one

6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one (PubChem CID 62730597) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one.

Molecular Properties

Compound Name6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one
PubChem CID62730597
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one
SMILESO=C1CCCc2c(Br)cc3c(c21)OCCO3
InChIInChI=1S/C12H11BrO3/c13-8-6-10-12(16-5-4-15-10)11-7(8)2-1-3-9(11)14/h6H,1-5H2
InChIKeyMZSXMPZOQUUWCS-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one?
The IUPAC name of 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one (CID 62730597) is 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one.
What is the SMILES notation for 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one?
The canonical SMILES for 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one is O=C1CCCc2c(Br)cc3c(c21)OCCO3.
What is the InChIKey of 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one?
The InChIKey is MZSXMPZOQUUWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c13-8-6-10-12(16-5-4-15-10)11-7(8)2-1-3-9(11)14/h6H,1-5H2.
What are the key properties of 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one?
6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one has a molecular weight of 283.12 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one is sourced from PubChem (CID 62730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).