3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid

C7H7NO4 — CID 66989470

IUPAC3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1C(=O)CCC1=O
InChIInChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyZKDQUGLCVKVIJK-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.27
Rot. Bonds2

About 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid

3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 66989470) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
PubChem CID66989470
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1C(=O)CCC1=O
InChIInChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyZKDQUGLCVKVIJK-UHFFFAOYSA-N
XLogP-0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid (CID 66989470) is 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid is O=C(O)C=CN1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is ZKDQUGLCVKVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid?
3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 169.14 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 66989470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).