3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid

C12H10N2O6 — CID 67597575

IUPAC3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H10N2O6/c15-8-1-2-9(16)13(8)5-7(12(19)20)6-14-10(17)3-4-11(14)18/h1-4,7H,5-6H2,(H,19,20)
InChIKeyBEZHWIGLLCUERO-UHFFFAOYSA-N
MW278.22 g/mol
LogP-1.46
Rot. Bonds5

About 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid

3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid (PubChem CID 67597575) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid
PubChem CID67597575
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid
SMILESO=C(O)C(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H10N2O6/c15-8-1-2-9(16)13(8)5-7(12(19)20)6-14-10(17)3-4-11(14)18/h1-4,7H,5-6H2,(H,19,20)
InChIKeyBEZHWIGLLCUERO-UHFFFAOYSA-N
XLogP-1.46
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
Mal-amido-(CH2COOH)2
CID 20740611
N-(2-carboxyethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-beta-alanine
CID 20740629
3-[3-[(2,5-Dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
CID 20977533
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;hydrochloride
CID 24763400
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
3-Maleimidopropionic anhydride
CID 53790570
3-(2,5-Dioxopyrrol-1-yl)-2-methylpropanoic acid
CID 62674312
2-Methyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 62675718
CID 89906920
CID 89906920

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid (CID 67597575) is 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid is O=C(O)C(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid?
The InChIKey is BEZHWIGLLCUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c15-8-1-2-9(16)13(8)5-7(12(19)20)6-14-10(17)3-4-11(14)18/h1-4,7H,5-6H2,(H,19,20).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid?
3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid has a molecular weight of 278.22 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propanoic acid is sourced from PubChem (CID 67597575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).