1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid

C14H7BrClNO5S — CID 20541096

IUPAC1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C14H7BrClNO5S/c15-8-4-9(23(20,21)22)12(17)11-10(8)13(18)6-2-1-5(16)3-7(6)14(11)19/h1-4H,17H2,(H,20,21,22)
InChIKeyYEWQHDWZAAMSGU-UHFFFAOYSA-N
MW416.64 g/mol
LogP2.71
Rot. Bonds1

About 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 20541096) has the molecular formula C14H7BrClNO5S and a molecular weight of 416.64 g/mol. Its IUPAC name is 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID20541096
Molecular FormulaC14H7BrClNO5S
Molecular Weight416.64 g/mol
Exact Mass414.89
IUPAC Name1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(Cl)ccc1C2=O
InChIInChI=1S/C14H7BrClNO5S/c15-8-4-9(23(20,21)22)12(17)11-10(8)13(18)6-2-1-5(16)3-7(6)14(11)19/h1-4H,17H2,(H,20,21,22)
InChIKeyYEWQHDWZAAMSGU-UHFFFAOYSA-N
XLogP2.71
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 52.71
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'}

Analyze 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463683
5-amino-6,8-dibromo-9,10-dioxoanthracene-2-sulfonic acid
CID 154267605
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 19851230
CID 131862171
CID 131862171
1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 159694004
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837
CID 172733861
CID 172733861

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid (CID 20541096) is 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1cc(Cl)ccc1C2=O.
What is the InChIKey of 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is YEWQHDWZAAMSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO5S/c15-8-4-9(23(20,21)22)12(17)11-10(8)13(18)6-2-1-5(16)3-7(6)14(11)19/h1-4H,17H2,(H,20,21,22).
What are the key properties of 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 416.64 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 20541096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).