4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C30H16O12 — CID 159899695

IUPAC4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/2C15H8O6/c2*16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h2*1-5,16-17H,(H,20,21)
InChIKeyNVUIYGHTTAHEOY-UHFFFAOYSA-N
MW568.45 g/mol
LogP3.14
Rot. Bonds2

About 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 159899695) has the molecular formula C30H16O12 and a molecular weight of 568.45 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID159899695
Molecular FormulaC30H16O12
Molecular Weight568.45 g/mol
Exact Mass568.06
IUPAC Name4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/2C15H8O6/c2*16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h2*1-5,16-17H,(H,20,21)
InChIKeyNVUIYGHTTAHEOY-UHFFFAOYSA-N
XLogP3.14
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 159899695) is 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is NVUIYGHTTAHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H8O6/c2*16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h2*1-5,16-17H,(H,20,21).
What are the key properties of 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 568.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 159899695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).