1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

C21H12BrN3O7S — CID 168550155

IUPAC1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12BrN3O7S/c1-32-21(28)18-16(24)9(7-23)8-25(18)17-13(33(29,30)31)6-12(22)14-15(17)20(27)11-5-3-2-4-10(11)19(14)26/h2-6,8H,24H2,1H3,(H,29,30,31)
InChIKeyRTMBTJOZYWGSJI-UHFFFAOYSA-N
MW530.31 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid

1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 168550155) has the molecular formula C21H12BrN3O7S and a molecular weight of 530.31 g/mol. Its IUPAC name is 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID168550155
Molecular FormulaC21H12BrN3O7S
Molecular Weight530.31 g/mol
Exact Mass528.96
IUPAC Name1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12BrN3O7S/c1-32-21(28)18-16(24)9(7-23)8-25(18)17-13(33(29,30)31)6-12(22)14-15(17)20(27)11-5-3-2-4-10(11)19(14)26/h2-6,8H,24H2,1H3,(H,29,30,31)
InChIKeyRTMBTJOZYWGSJI-UHFFFAOYSA-N
XLogP2.50
TPSA169.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-(5-bromo-3-oxo-1H-2-benzofuran-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168548938
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
CID 168550157

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid (CID 168550155) is 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is COC(=O)c1c(N)c(C#N)cn1-c1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is RTMBTJOZYWGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O7S/c1-32-21(28)18-16(24)9(7-23)8-25(18)17-13(33(29,30)31)6-12(22)14-15(17)20(27)11-5-3-2-4-10(11)19(14)26/h2-6,8H,24H2,1H3,(H,29,30,31).
What are the key properties of 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid?
1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 530.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 168550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).