2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid

C16H9NO6 — CID 169225721

IUPAC2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid
SMILESNc1ccc2c(c1C(=O)O)C(=O)c1cccc(C(=O)O)c1C2=O
InChIInChI=1S/C16H9NO6/c17-9-5-4-7-11(12(9)16(22)23)14(19)6-2-1-3-8(15(20)21)10(6)13(7)18/h1-5H,17H2,(H,20,21)(H,22,23)
InChIKeyIIVLXGLGSIKSMR-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.44
Rot. Bonds2

About 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid

2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid (PubChem CID 169225721) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid
PubChem CID169225721
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid
SMILESNc1ccc2c(c1C(=O)O)C(=O)c1cccc(C(=O)O)c1C2=O
InChIInChI=1S/C16H9NO6/c17-9-5-4-7-11(12(9)16(22)23)14(19)6-2-1-3-8(15(20)21)10(6)13(7)18/h1-5H,17H2,(H,20,21)(H,22,23)
InChIKeyIIVLXGLGSIKSMR-UHFFFAOYSA-N
XLogP1.44
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
CID 154123925
6-chloro-9-oxofluorene-1-carboxylic acid
CID 18725229
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
3-amino-2-carboxybenzoate
CID 58908240
3-amino-2-(2-phenylbenzoyl)benzoic acid
CID 70111879
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
3-(4-aminophenyl)phthalic acid
CID 150193527
3-amino-2-(4-methylphenyl)benzoic acid
CID 165495332
anthracene-9,10-dione;phthalic acid
CID 158904853
9,10-dioxoanthracene-1,2,6-tricarboxylic acid
CID 150170730

Frequently Asked Questions

What is the IUPAC name of 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid?
The IUPAC name of 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid (CID 169225721) is 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid?
The canonical SMILES for 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid is Nc1ccc2c(c1C(=O)O)C(=O)c1cccc(C(=O)O)c1C2=O.
What is the InChIKey of 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid?
The InChIKey is IIVLXGLGSIKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c17-9-5-4-7-11(12(9)16(22)23)14(19)6-2-1-3-8(15(20)21)10(6)13(7)18/h1-5H,17H2,(H,20,21)(H,22,23).
What are the key properties of 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid?
2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid has a molecular weight of 311.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid is sourced from PubChem (CID 169225721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).