methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate

C16H10O5 — CID 10902055

IUPACmethyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16(20)8-6-11-13(12(17)7-8)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3
InChIKeyIZNXOJBPRAPPOJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.95
Rot. Bonds1

About methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate

methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 10902055) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID10902055
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Namemethyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16(20)8-6-11-13(12(17)7-8)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3
InChIKeyIZNXOJBPRAPPOJ-UHFFFAOYSA-N
XLogP1.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 10902055) is methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is IZNXOJBPRAPPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c1-21-16(20)8-6-11-13(12(17)7-8)15(19)10-5-3-2-4-9(10)14(11)18/h2-7,17H,1H3.
What are the key properties of methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate?
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 10902055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).