4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid

C12H12N2O9S — CID 168566831

IUPAC4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C12H12N2O9S/c1-22-11(15)6-8(12(16)23-2)13-7-3-4-10(24(19,20)21)9(5-7)14(17)18/h3-6,13H,1-2H3,(H,19,20,21)/b8-6+
InChIKeyFBPQZAVHZYHNKC-SOFGYWHQSA-N
MW360.30 g/mol
LogP0.48
Rot. Bonds6

About 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid

4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid (PubChem CID 168566831) has the molecular formula C12H12N2O9S and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
PubChem CID168566831
Molecular FormulaC12H12N2O9S
Molecular Weight360.30 g/mol
Exact Mass360.03
IUPAC Name4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C12H12N2O9S/c1-22-11(15)6-8(12(16)23-2)13-7-3-4-10(24(19,20)21)9(5-7)14(17)18/h3-6,13H,1-2H3,(H,19,20,21)/b8-6+
InChIKeyFBPQZAVHZYHNKC-SOFGYWHQSA-N
XLogP0.48
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
2-[2-(4-chloro-2-sulfophenyl)ethenyl]-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzenesulfonic acid
CID 168568121
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
CID 168524152
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid?
The IUPAC name of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid (CID 168566831) is 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid?
The InChIKey is FBPQZAVHZYHNKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H12N2O9S/c1-22-11(15)6-8(12(16)23-2)13-7-3-4-10(24(19,20)21)9(5-7)14(17)18/h3-6,13H,1-2H3,(H,19,20,21)/b8-6+.
What are the key properties of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid?
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid has a molecular weight of 360.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 168566831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).