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

C11H19NO4 — CID 145202577

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
SMILESCC.CC.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.2C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2/h1-2H,3-4H2,(H,11,12);2*1-2H3
InChIKeyWUTXMRMAKKGDDU-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.44
Rot. Bonds3

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

3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane (PubChem CID 145202577) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
PubChem CID145202577
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane
SMILESCC.CC.O=C(O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C7H7NO4.2C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2/h1-2H,3-4H2,(H,11,12);2*1-2H3
InChIKeyWUTXMRMAKKGDDU-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2202857
3-Maleimidopropionic acid
CID 573621
3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 115427578
N-Acryloyl-N-methyl-beta-alanine
CID 45088534
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 160982732
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 167333245
2-fluoro-3-(5-oxo-2H-pyrrol-1-yl)propanoic acid
CID 169585341
Fluoro 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 142028939
3-(2,5-Dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333146
3-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 177929836
3-(2,5-Dioxopyrrol-1-yl)propanoate
CID 7004986
ethyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 11171588

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane (CID 145202577) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane is CC.CC.O=C(O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
The InChIKey is WUTXMRMAKKGDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.2C2H6/c9-5-1-2-6(10)8(5)4-3-7(11)12;2*1-2/h1-2H,3-4H2,(H,11,12);2*1-2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane?
3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane has a molecular weight of 229.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;ethane is sourced from PubChem (CID 145202577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).