2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid

C21H14N2O4 — CID 154123925

IUPAC2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
SMILESNc1cccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1C(=O)O
InChIInChI=1S/C21H14N2O4/c22-14-7-3-6-10(16(14)21(26)27)11-8-9-15(23)18-17(11)19(24)12-4-1-2-5-13(12)20(18)25/h1-9H,22-23H2,(H,26,27)
InChIKeyOVABSYDUXVVAEN-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.99
Rot. Bonds2

About 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid

2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid (PubChem CID 154123925) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
PubChem CID154123925
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid
SMILESNc1cccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1C(=O)O
InChIInChI=1S/C21H14N2O4/c22-14-7-3-6-10(16(14)21(26)27)11-8-9-15(23)18-17(11)19(24)12-4-1-2-5-13(12)20(18)25/h1-9H,22-23H2,(H,26,27)
InChIKeyOVABSYDUXVVAEN-UHFFFAOYSA-N
XLogP2.99
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-amino-9,10-dioxoanthracene-1,5-dicarboxylic acid
CID 169225721
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335
4-amino-1-(4-amino-9,10-dioxoanthracen-1-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]naphthalene-5,11-dione
CID 163979453
1-aminoanthracene-9,10-dione;molecular nitrogen
CID 67788391
1-amino-4-thiophen-2-ylanthracene-9,10-dione
CID 22278036
1-amino-4-methyl-9,10-dioxoanthracene-2,3-dicarboxylic acid
CID 23132582
1-amino-5-phenylanthracene-9,10-dione
CID 154123056
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
8-amino-9,10-dioxoanthracene-1-carboxylic acid
CID 10683232
2-benzoyl-9-oxofluorene-1-carboxylic acid
CID 165349284
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
1-amino-4-anilinoanthracene-9,10-dione
CID 20419

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid?
The IUPAC name of 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid (CID 154123925) is 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid?
The canonical SMILES for 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid is Nc1cccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1C(=O)O.
What is the InChIKey of 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid?
The InChIKey is OVABSYDUXVVAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c22-14-7-3-6-10(16(14)21(26)27)11-8-9-15(23)18-17(11)19(24)12-4-1-2-5-13(12)20(18)25/h1-9H,22-23H2,(H,26,27).
What are the key properties of 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid?
2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-amino-9,10-dioxoanthracen-1-yl)benzoic acid is sourced from PubChem (CID 154123925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).