3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate

C7H7NO5 — CID 88665188

IUPAC3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate
SMILESO=C([O-])C=C[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2
InChIKeyIINSGORJDHKMAK-UHFFFAOYSA-N
MW185.14 g/mol
LogP-1.70
Rot. Bonds2

About 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate

3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate (PubChem CID 88665188) has the molecular formula C7H7NO5 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate.

Molecular Properties

Compound Name3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate
PubChem CID88665188
Molecular FormulaC7H7NO5
Molecular Weight185.14 g/mol
Exact Mass185.03
IUPAC Name3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate
SMILESO=C([O-])C=C[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2
InChIKeyIINSGORJDHKMAK-UHFFFAOYSA-N
XLogP-1.70
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate?
The IUPAC name of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate (CID 88665188) is 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate.
What is the SMILES notation for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate?
The canonical SMILES for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate is O=C([O-])C=C[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate?
The InChIKey is IINSGORJDHKMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c9-5-1-2-6(10)8(5,13)4-3-7(11)12/h3-4,13H,1-2H2.
What are the key properties of 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate?
3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate has a molecular weight of 185.14 g/mol, XLogP of -1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)prop-2-enoate is sourced from PubChem (CID 88665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).