2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid

C13H12N2O8 — CID 168566950

IUPAC2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H12N2O8/c1-22-11(16)6-10(13(19)23-2)14-9-4-3-7(15(20)21)5-8(9)12(17)18/h3-6,14H,1-2H3,(H,17,18)/b10-6+
InChIKeyCUUHXZSNRFEJPD-UXBLZVDNSA-N
MW324.25 g/mol
LogP0.93
Rot. Bonds6

About 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid (PubChem CID 168566950) has the molecular formula C13H12N2O8 and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
PubChem CID168566950
Molecular FormulaC13H12N2O8
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H12N2O8/c1-22-11(16)6-10(13(19)23-2)14-9-4-3-7(15(20)21)5-8(9)12(17)18/h3-6,14H,1-2H3,(H,17,18)/b10-6+
InChIKeyCUUHXZSNRFEJPD-UXBLZVDNSA-N
XLogP0.93
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937682
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid (CID 168566950) is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid is COC(=O)/C=C(/Nc1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid?
The InChIKey is CUUHXZSNRFEJPD-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H12N2O8/c1-22-11(16)6-10(13(19)23-2)14-9-4-3-7(15(20)21)5-8(9)12(17)18/h3-6,14H,1-2H3,(H,17,18)/b10-6+.
What are the key properties of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid?
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid has a molecular weight of 324.25 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 168566950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).