8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one

C12H13BrO5 — CID 172603527

IUPAC8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOc1ccc2c(c1Br)OC(C)(C)OC2=O
InChIInChI=1S/C12H13BrO5/c1-12(2)17-10-7(11(14)18-12)4-5-8(9(10)13)16-6-15-3/h4-5H,6H2,1-3H3
InChIKeyDIQSMBHTHCQNFU-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.72
Rot. Bonds3

About 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one

8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 172603527) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID172603527
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCOCOc1ccc2c(c1Br)OC(C)(C)OC2=O
InChIInChI=1S/C12H13BrO5/c1-12(2)17-10-7(11(14)18-12)4-5-8(9(10)13)16-6-15-3/h4-5H,6H2,1-3H3
InChIKeyDIQSMBHTHCQNFU-UHFFFAOYSA-N
XLogP2.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one (CID 172603527) is 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one is COCOc1ccc2c(c1Br)OC(C)(C)OC2=O.
What is the InChIKey of 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is DIQSMBHTHCQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-12(2)17-10-7(11(14)18-12)4-5-8(9(10)13)16-6-15-3/h4-5H,6H2,1-3H3.
What are the key properties of 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one?
8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 317.14 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(methoxymethoxy)-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 172603527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).