4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

C15H10N2O6 — CID 158490157

IUPAC4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1ccc(O)c2c1C(=O)c1c(cc(C(=O)O)c(O)c1N)C2=O
InChIInChI=1S/C15H10N2O6/c16-6-1-2-7(18)10-9(6)14(21)8-4(12(10)19)3-5(15(22)23)13(20)11(8)17/h1-3,18,20H,16-17H2,(H,22,23)
InChIKeyHIPFUGBUYWTMDD-UHFFFAOYSA-N
MW314.25 g/mol
LogP0.74
Rot. Bonds1

About 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid

4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 158490157) has the molecular formula C15H10N2O6 and a molecular weight of 314.25 g/mol. Its IUPAC name is 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID158490157
Molecular FormulaC15H10N2O6
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1ccc(O)c2c1C(=O)c1c(cc(C(=O)O)c(O)c1N)C2=O
InChIInChI=1S/C15H10N2O6/c16-6-1-2-7(18)10-9(6)14(21)8-4(12(10)19)3-5(15(22)23)13(20)11(8)17/h1-3,18,20H,16-17H2,(H,22,23)
InChIKeyHIPFUGBUYWTMDD-UHFFFAOYSA-N
XLogP0.74
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,8-diamino-2,5-dihydroxyanthracene-9,10-dione
CID 146311239
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
CID 68949562
5,8-dihydroxy-9,10-dioxoanthracene-1,4-dicarboxylic acid
CID 70007618
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione
CID 23591709
sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23691993
1-amino-8-hydroxy-2,3-diphenyl-5-sulfanylanthracene-9,10-dione
CID 18970540
[4-(4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl] acetate
CID 21115492
1-amino-5,8-dihydroxy-4-phenylsulfanylanthracene-9,10-dione
CID 70542073
CID 175981713
CID 175981713
3-amino-4,5-difluoro-2-hydroxybenzoic acid
CID 83817838
8-amino-1,4-dihydroxy-5-phenyl-2-sulfanylanthracene-9,10-dione
CID 70542075

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid (CID 158490157) is 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is Nc1ccc(O)c2c1C(=O)c1c(cc(C(=O)O)c(O)c1N)C2=O.
What is the InChIKey of 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is HIPFUGBUYWTMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6/c16-6-1-2-7(18)10-9(6)14(21)8-4(12(10)19)3-5(15(22)23)13(20)11(8)17/h1-3,18,20H,16-17H2,(H,22,23).
What are the key properties of 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid?
4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 0.74, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 158490157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).