4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid

C13H15NO6 — CID 56977908

IUPAC4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
SMILESCOC(=O)CC(Nc1ccc(C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-8(4-6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17)
InChIKeyCMRNUIQZLDGYJR-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.90
Rot. Bonds6

About 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid

4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid (PubChem CID 56977908) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
PubChem CID56977908
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
SMILESCOC(=O)CC(Nc1ccc(C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-8(4-6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17)
InChIKeyCMRNUIQZLDGYJR-UHFFFAOYSA-N
XLogP0.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 10636518
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
CID 141045738
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
methyl (2R)-2-anilinobutanoate
CID 51891380
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid
CID 174878571
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
methyl 2-[4-(ethylcarbamoyl)anilino]butanoate
CID 115352826

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid (CID 56977908) is 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid is COC(=O)CC(Nc1ccc(C(=O)O)cc1)C(=O)OC.
What is the InChIKey of 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
The InChIKey is CMRNUIQZLDGYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-19-11(15)7-10(13(18)20-2)14-9-5-3-8(4-6-9)12(16)17/h3-6,10,14H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid?
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 56977908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).