1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid

C13H18N2O6 — CID 175578862

IUPAC1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid
SMILESC=CC(=O)O.C=CN1CCCC1=O.O=C1CCC(=O)N1O
InChIInChI=1S/C6H9NO.C4H5NO3.C3H4O2/c1-2-7-5-3-4-6(7)8;6-3-1-2-4(7)5(3)8;1-2-3(4)5/h2H,1,3-5H2;8H,1-2H2;2H,1H2,(H,4,5)
InChIKeyRGFPMBFCUGTLSR-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.53
Rot. Bonds2

About 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid

1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid (PubChem CID 175578862) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid
PubChem CID175578862
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid
SMILESC=CC(=O)O.C=CN1CCCC1=O.O=C1CCC(=O)N1O
InChIInChI=1S/C6H9NO.C4H5NO3.C3H4O2/c1-2-7-5-3-4-6(7)8;6-3-1-2-4(7)5(3)8;1-2-3(4)5/h2H,1,3-5H2;8H,1-2H2;2H,1H2,(H,4,5)
InChIKeyRGFPMBFCUGTLSR-UHFFFAOYSA-N
XLogP0.53
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid?
The IUPAC name of 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid (CID 175578862) is 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid is C=CC(=O)O.C=CN1CCCC1=O.O=C1CCC(=O)N1O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid?
The InChIKey is RGFPMBFCUGTLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C4H5NO3.C3H4O2/c1-2-7-5-3-4-6(7)8;6-3-1-2-4(7)5(3)8;1-2-3(4)5/h2H,1,3-5H2;8H,1-2H2;2H,1H2,(H,4,5).
What are the key properties of 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid?
1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;1-hydroxypyrrolidine-2,5-dione;prop-2-enoic acid is sourced from PubChem (CID 175578862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).