3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione

C14H13BrO5 — CID 12041026

IUPAC3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione
SMILESCOCOc1cc2c(c(O)c1C)C(=O)C(Br)=C(C)C2=O
InChIInChI=1S/C14H13BrO5/c1-6-9(20-5-19-3)4-8-10(13(6)17)14(18)11(15)7(2)12(8)16/h4,17H,5H2,1-3H3
InChIKeyWBCKOVHIWJFVGF-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione

3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione (PubChem CID 12041026) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione
PubChem CID12041026
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione
SMILESCOCOc1cc2c(c(O)c1C)C(=O)C(Br)=C(C)C2=O
InChIInChI=1S/C14H13BrO5/c1-6-9(20-5-19-3)4-8-10(13(6)17)14(18)11(15)7(2)12(8)16/h4,17H,5H2,1-3H3
InChIKeyWBCKOVHIWJFVGF-UHFFFAOYSA-N
XLogP2.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3,5,6-tetrahydroxy-2-(methoxymethoxy)anthracene-9,10-dione
CID 102138995
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
3,6-dibromo-8-hydroxy-5-methoxy-2-methylnaphthalene-1,4-dione
CID 633173
[2-bromo-3,5-bis(methoxymethoxy)-4-methylphenyl]methanol
CID 121001110
2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
CID 161492235
2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol
CID 158132075
6-bromo-7-(methoxymethoxy)-2-methylchromen-4-one
CID 154676911
2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol;dimethoxymethane
CID 158942967
3-[2-(1,3-dioxan-2-yl)-6-(methoxymethoxy)-4-methylphenyl]-4-hydroxy-8-(methoxymethoxy)naphthalene-1,2-dione
CID 10791289
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
1-hydroxy-8-methoxy-11-(methoxymethoxy)-3-methylbenzo[a]anthracene-7,12-dione
CID 11749261
1-[4-hydroxy-2,6-bis(methoxymethoxy)phenyl]ethanone
CID 156853152

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione?
The IUPAC name of 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione (CID 12041026) is 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione is COCOc1cc2c(c(O)c1C)C(=O)C(Br)=C(C)C2=O.
What is the InChIKey of 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione?
The InChIKey is WBCKOVHIWJFVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5/c1-6-9(20-5-19-3)4-8-10(13(6)17)14(18)11(15)7(2)12(8)16/h4,17H,5H2,1-3H3.
What are the key properties of 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione?
3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione has a molecular weight of 341.16 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxy-7-(methoxymethoxy)-2,6-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 12041026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).