dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate

C15H12O7 — CID 10470278

IUPACdimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C15H12O7/c1-20-8-6-4-5-7-9(8)13(17)11(15(19)22-3)10(12(7)16)14(18)21-2/h4-6H,1-3H3
InChIKeyVRKUAASBBGVUBC-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.72
Rot. Bonds3

About dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate

dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate (PubChem CID 10470278) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
PubChem CID10470278
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Namedimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C15H12O7/c1-20-8-6-4-5-7-9(8)13(17)11(15(19)22-3)10(12(7)16)14(18)21-2/h4-6H,1-3H3
InChIKeyVRKUAASBBGVUBC-UHFFFAOYSA-N
XLogP0.72
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethoxyfluoren-9-one
CID 19594782
methyl 9-methoxy-5,10-dioxobenzo[g]quinoline-4-carboxylate
CID 15757705
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
5-methoxy-9,10-dioxoanthracene-2-carboxamide
CID 169240451
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
1-hydroxy-8-methoxy-2-(3-oxobutanoyl)anthracene-9,10-dione
CID 11772093
methyl 2-fluoro-5-methoxy-3,4-dihydronaphthalene-1-carboxylate
CID 102446417
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate (CID 10470278) is dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(=O)c2c(OC)cccc2C1=O.
What is the InChIKey of dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate?
The InChIKey is VRKUAASBBGVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c1-20-8-6-4-5-7-9(8)13(17)11(15(19)22-3)10(12(7)16)14(18)21-2/h4-6H,1-3H3.
What are the key properties of dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate?
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate has a molecular weight of 304.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10470278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).