3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid

C10H13NO6 — CID 159459878

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
SMILESCCC(=O)O.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C3H6O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2-3(4)5/h1-2H,3-4H2,(H,11,12);2H2,1H3,(H,4,5)
InChIKeyLULMIVAFAACIQE-UHFFFAOYSA-N
MW243.21 g/mol
LogP-0.13
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid

3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid (PubChem CID 159459878) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
PubChem CID159459878
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
SMILESCCC(=O)O.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.C3H6O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2-3(4)5/h1-2H,3-4H2,(H,11,12);2H2,1H3,(H,4,5)
InChIKeyLULMIVAFAACIQE-UHFFFAOYSA-N
XLogP-0.13
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin;bis(3-(2,5-dioxopyrrol-1-yl)propanoic acid)
CID 11169074
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 90457244
1-(4-methyl-3-oxopentyl)pyrrole-2,5-dione
CID 23385993
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
1-hexadecylpyrrole-2,5-dione
CID 4526314
2-(aminomethyl)-5-(2,5-dioxopyrrol-1-yl)-3-oxopentanoic acid
CID 140634868
CID 159620252
CID 159620252
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;pyrrolidine-2,5-dione
CID 155715117
3-(2,5-dioxopyrrol-1-yl)propanoic acid;methane;1-[6-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]-3-oxohexyl]pyrrole-2,5-dione
CID 159367854
1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne
CID 167698604

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid (CID 159459878) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid is CCC(=O)O.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?
The InChIKey is LULMIVAFAACIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C3H6O2/c9-5-1-2-6(10)8(5)4-3-7(11)12;1-2-3(4)5/h1-2H,3-4H2,(H,11,12);2H2,1H3,(H,4,5).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid?
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid has a molecular weight of 243.21 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid is sourced from PubChem (CID 159459878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).