1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid

C20H14N2O5S — CID 22916

IUPAC1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27)
InChIKeyOPBOOIFXQHPAPJ-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.03
Rot. Bonds3

About 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 22916) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID22916
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27)
InChIKeyOPBOOIFXQHPAPJ-UHFFFAOYSA-N
XLogP3.03
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid (CID 22916) is 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is OPBOOIFXQHPAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,25,26,27).
What are the key properties of 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 394.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 22916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).