5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid

C14H7Br2NO5S — CID 154267605

IUPAC5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(Br)cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C14H7Br2NO5S/c15-8-4-9(16)12(17)11-10(8)14(19)7-3-5(23(20,21)22)1-2-6(7)13(11)18/h1-4H,17H2,(H,20,21,22)
InChIKeyHYEMUTNJVWOSRI-UHFFFAOYSA-N
MW461.09 g/mol
LogP2.82
Rot. Bonds1

About 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid

5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 154267605) has the molecular formula C14H7Br2NO5S and a molecular weight of 461.09 g/mol. Its IUPAC name is 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID154267605
Molecular FormulaC14H7Br2NO5S
Molecular Weight461.09 g/mol
Exact Mass458.84
IUPAC Name5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(Br)cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O
InChIInChI=1S/C14H7Br2NO5S/c15-8-4-9(16)12(17)11-10(8)14(19)7-3-5(23(20,21)22)1-2-6(7)13(11)18/h1-4H,17H2,(H,20,21,22)
InChIKeyHYEMUTNJVWOSRI-UHFFFAOYSA-N
XLogP2.82
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.09
LogP ≤ 52.82
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
5-amino-9,10-dioxoanthracene-2-sulfonic acid
CID 3015518
1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
CID 71442224
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
4-amino-3-bromobenzenesulfonic acid
CID 18398323
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
CID 23455965
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
disodium;9,10-dioxoanthracene-1,6-disulfonic acid;hydride
CID 173351365

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid (CID 154267605) is 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(Br)cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O.
What is the InChIKey of 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is HYEMUTNJVWOSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2NO5S/c15-8-4-9(16)12(17)11-10(8)14(19)7-3-5(23(20,21)22)1-2-6(7)13(11)18/h1-4H,17H2,(H,20,21,22).
What are the key properties of 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid?
5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 461.09 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 154267605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).