4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid

C19H16N2O10 — CID 175053329

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESO=C(O)CCC(=O)ON1C(=O)CCC1=O.O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H7NO4.C8H9NO6/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16;10-5-1-2-6(11)9(5)15-8(14)4-3-7(12)13/h1-6H,(H,15,16);1-4H2,(H,12,13)
InChIKeyDMDUGQGYUXHRLG-UHFFFAOYSA-N
MW432.34 g/mol
LogP0.27
Rot. Bonds6

About 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid (PubChem CID 175053329) has the molecular formula C19H16N2O10 and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid
PubChem CID175053329
Molecular FormulaC19H16N2O10
Molecular Weight432.34 g/mol
Exact Mass432.08
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESO=C(O)CCC(=O)ON1C(=O)CCC1=O.O=C(O)c1cccc(N2C(=O)C=CC2=O)c1
InChIInChI=1S/C11H7NO4.C8H9NO6/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16;10-5-1-2-6(11)9(5)15-8(14)4-3-7(12)13/h1-6H,(H,15,16);1-4H2,(H,12,13)
InChIKeyDMDUGQGYUXHRLG-UHFFFAOYSA-N
XLogP0.27
TPSA175.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 90373482
(2,5-dioxopyrrolidin-1-yl) 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
CID 13421299
1-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrole-2,5-dione
CID 70995531
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(2,5-dioxopyrrol-1-yl) 5-(2,5-dioxopyrrolidin-1-yl)benzene-1,3-dicarboxylate
CID 87060750
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoic acid
CID 121295380
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 61069830
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078181
2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]acetic acid
CID 141275620

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid (CID 175053329) is 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid is O=C(O)CCC(=O)ON1C(=O)CCC1=O.O=C(O)c1cccc(N2C(=O)C=CC2=O)c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid?
The InChIKey is DMDUGQGYUXHRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4.C8H9NO6/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16;10-5-1-2-6(11)9(5)15-8(14)4-3-7(12)13/h1-6H,(H,15,16);1-4H2,(H,12,13).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid?
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid has a molecular weight of 432.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid;3-(2,5-dioxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 175053329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).