3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

C16H10O6 — CID 14379528

IUPAC3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)
InChIKeyMHABMANUFPZXEB-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.88
Rot. Bonds1

About 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid

3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 14379528) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID14379528
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)
InChIKeyMHABMANUFPZXEB-UHFFFAOYSA-N
XLogP1.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
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 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid (CID 14379528) is 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is MHABMANUFPZXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22).
What are the key properties of 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid?
3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 14379528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).