dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate

C18H12O6 — CID 11771669

IUPACdimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-23-17(21)11-7-8-12(18(22)24-2)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8H,1-2H3
InChIKeyUUIRUJLGYDKZGA-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.04
Rot. Bonds2

About dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate

dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate (PubChem CID 11771669) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
PubChem CID11771669
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Namedimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12O6/c1-23-17(21)11-7-8-12(18(22)24-2)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8H,1-2H3
InChIKeyUUIRUJLGYDKZGA-UHFFFAOYSA-N
XLogP2.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
CID 15365553
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
CID 67738968
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
methane;methyl (9E)-9-hydroxyiminofluorene-4-carboxylate
CID 172981159
methyl 8-amino-9,10-dioxoanthracene-1-carboxylate
CID 70123121
dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
CID 11723816
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960

Frequently Asked Questions

What is the IUPAC name of dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate?
The IUPAC name of dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate (CID 11771669) is dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate?
The InChIKey is UUIRUJLGYDKZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-23-17(21)11-7-8-12(18(22)24-2)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8H,1-2H3.
What are the key properties of dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate?
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate has a molecular weight of 324.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate is sourced from PubChem (CID 11771669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).