2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid

C13H14N2O7 — CID 123237240

IUPAC2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1O
InChIInChI=1S/C13H14N2O7/c16-9-1-2-10(17)14(9)5-8(22-7-13(20)21)6-15-11(18)3-4-12(15)19/h1-4,8-9,16H,5-7H2,(H,20,21)
InChIKeyGEPJLYIFJORMGP-UHFFFAOYSA-N
MW310.26 g/mol
LogP-1.90
Rot. Bonds7

About 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid

2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid (PubChem CID 123237240) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid
PubChem CID123237240
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1O
InChIInChI=1S/C13H14N2O7/c16-9-1-2-10(17)14(9)5-8(22-7-13(20)21)6-15-11(18)3-4-12(15)19/h1-4,8-9,16H,5-7H2,(H,20,21)
InChIKeyGEPJLYIFJORMGP-UHFFFAOYSA-N
XLogP-1.90
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid (CID 123237240) is 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid is O=C(O)COC(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1O.
What is the InChIKey of 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid?
The InChIKey is GEPJLYIFJORMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7/c16-9-1-2-10(17)14(9)5-8(22-7-13(20)21)6-15-11(18)3-4-12(15)19/h1-4,8-9,16H,5-7H2,(H,20,21).
What are the key properties of 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid?
2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid has a molecular weight of 310.26 g/mol, XLogP of -1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dioxopyrrol-1-yl)-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]oxyacetic acid is sourced from PubChem (CID 123237240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).