3-methyl-9,10-dioxoanthracene-1-carboxylic acid

C16H10O4 — CID 154197224

IUPAC3-methyl-9,10-dioxoanthracene-1-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O4/c1-8-6-11-13(12(7-8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3,(H,19,20)
InChIKeyVJFXAFXESBMYLD-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.47
Rot. Bonds1

About 3-methyl-9,10-dioxoanthracene-1-carboxylic acid

3-methyl-9,10-dioxoanthracene-1-carboxylic acid (PubChem CID 154197224) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-methyl-9,10-dioxoanthracene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-9,10-dioxoanthracene-1-carboxylic acid
PubChem CID154197224
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name3-methyl-9,10-dioxoanthracene-1-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O4/c1-8-6-11-13(12(7-8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3,(H,19,20)
InChIKeyVJFXAFXESBMYLD-UHFFFAOYSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-9,10-dioxoanthracene-1-carboxylic acid?
The IUPAC name of 3-methyl-9,10-dioxoanthracene-1-carboxylic acid (CID 154197224) is 3-methyl-9,10-dioxoanthracene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-9,10-dioxoanthracene-1-carboxylic acid?
The canonical SMILES for 3-methyl-9,10-dioxoanthracene-1-carboxylic acid is Cc1cc(C(=O)O)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-methyl-9,10-dioxoanthracene-1-carboxylic acid?
The InChIKey is VJFXAFXESBMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c1-8-6-11-13(12(7-8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3,(H,19,20).
What are the key properties of 3-methyl-9,10-dioxoanthracene-1-carboxylic acid?
3-methyl-9,10-dioxoanthracene-1-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9,10-dioxoanthracene-1-carboxylic acid is sourced from PubChem (CID 154197224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).