5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

C16H11BrN2O6S — CID 19851230

IUPAC5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O
InChIInChI=1S/C16H11BrN2O6S/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25)
InChIKeyARTYZVXYSQZJOT-UHFFFAOYSA-N
MW439.24 g/mol
LogP2.01
Rot. Bonds2

About 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 19851230) has the molecular formula C16H11BrN2O6S and a molecular weight of 439.24 g/mol. Its IUPAC name is 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID19851230
Molecular FormulaC16H11BrN2O6S
Molecular Weight439.24 g/mol
Exact Mass437.95
IUPAC Name5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESCC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O
InChIInChI=1S/C16H11BrN2O6S/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25)
InChIKeyARTYZVXYSQZJOT-UHFFFAOYSA-N
XLogP2.01
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 52.01
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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Related Compounds

CID 131862171
CID 131862171
CID 170850565
CID 170850565
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
N-(6-bromo-7-methyl-5,8-dioxonaphthalen-1-yl)acetamide
CID 70291421
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
CID 19091638
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (CID 19851230) is 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is CC(=O)Nc1cccc2c1C(=O)c1c(Br)cc(S(=O)(=O)O)c(N)c1C2=O.
What is the InChIKey of 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is ARTYZVXYSQZJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O6S/c1-6(20)19-9-4-2-3-7-11(9)16(22)12-8(17)5-10(26(23,24)25)14(18)13(12)15(7)21/h2-5H,18H2,1H3,(H,19,20)(H,23,24,25).
What are the key properties of 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 439.24 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 19851230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).