1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid

C20H13BrN2O5S — CID 25124161

IUPAC1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13BrN2O5S/c21-10-4-3-5-11(8-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)
InChIKeyHTYPARFZJKMPJI-UHFFFAOYSA-N
MW473.30 g/mol
LogP3.80
Rot. Bonds3

About 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 25124161) has the molecular formula C20H13BrN2O5S and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID25124161
Molecular FormulaC20H13BrN2O5S
Molecular Weight473.30 g/mol
Exact Mass471.97
IUPAC Name1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13BrN2O5S/c21-10-4-3-5-11(8-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)
InChIKeyHTYPARFZJKMPJI-UHFFFAOYSA-N
XLogP3.80
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.80
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-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid (CID 25124161) is 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(Br)c2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is HTYPARFZJKMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O5S/c21-10-4-3-5-11(8-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28).
What are the key properties of 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 473.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 25124161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).