methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

C16H10O5 — CID 2870897

IUPACmethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16(20)11-7-6-10-12(15(11)19)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,19H,1H3
InChIKeyBJKGQODYLJQOBA-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.95
Rot. Bonds1

About methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 2870897) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID2870897
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Namemethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16(20)11-7-6-10-12(15(11)19)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,19H,1H3
InChIKeyBJKGQODYLJQOBA-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 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 2870897) is methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is BJKGQODYLJQOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c1-21-16(20)11-7-6-10-12(15(11)19)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,19H,1H3.
What are the key properties of methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
methyl 1-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 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 2870897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).