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

C17H12O5 — CID 15139061

IUPACethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O5/c1-2-22-17(21)12-8-7-11-13(16(12)20)15(19)10-6-4-3-5-9(10)14(11)18/h3-8,20H,2H2,1H3
InChIKeyFFNRJZVSUQXXOQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.34
Rot. Bonds2

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

ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 15139061) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID15139061
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Nameethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12O5/c1-2-22-17(21)12-8-7-11-13(16(12)20)15(19)10-6-4-3-5-9(10)14(11)18/h3-8,20H,2H2,1H3
InChIKeyFFNRJZVSUQXXOQ-UHFFFAOYSA-N
XLogP2.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate (CID 15139061) is ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is CCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is FFNRJZVSUQXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-2-22-17(21)12-8-7-11-13(16(12)20)15(19)10-6-4-3-5-9(10)14(11)18/h3-8,20H,2H2,1H3.
What are the key properties of ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate?
ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 15139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).