6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one

C12H11BrO4 — CID 154676911

IUPAC6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one
SMILESCOCOc1cc2oc(C)cc(=O)c2cc1Br
InChIInChI=1S/C12H11BrO4/c1-7-3-10(14)8-4-9(13)12(16-6-15-2)5-11(8)17-7/h3-5H,6H2,1-2H3
InChIKeyCUGWHKWDJCVWFG-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.85
Rot. Bonds3

About 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one

6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one (PubChem CID 154676911) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one.

Molecular Properties

Compound Name6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one
PubChem CID154676911
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one
SMILESCOCOc1cc2oc(C)cc(=O)c2cc1Br
InChIInChI=1S/C12H11BrO4/c1-7-3-10(14)8-4-9(13)12(16-6-15-2)5-11(8)17-7/h3-5H,6H2,1-2H3
InChIKeyCUGWHKWDJCVWFG-UHFFFAOYSA-N
XLogP2.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one?
The IUPAC name of 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one (CID 154676911) is 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one.
What is the SMILES notation for 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one?
The canonical SMILES for 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one is COCOc1cc2oc(C)cc(=O)c2cc1Br.
What is the InChIKey of 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one?
The InChIKey is CUGWHKWDJCVWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-7-3-10(14)8-4-9(13)12(16-6-15-2)5-11(8)17-7/h3-5H,6H2,1-2H3.
What are the key properties of 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one?
6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one has a molecular weight of 299.12 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one is sourced from PubChem (CID 154676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).