(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate

C8H7NO4 — CID 66822275

IUPAC(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate
SMILESC=CC(=O)OC=C1CC(=O)NC1=O
InChIInChI=1S/C8H7NO4/c1-2-7(11)13-4-5-3-6(10)9-8(5)12/h2,4H,1,3H2,(H,9,10,12)
InChIKeyAURYLBASVGNSON-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.35
Rot. Bonds2

About (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate

(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate (PubChem CID 66822275) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate
PubChem CID66822275
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate
SMILESC=CC(=O)OC=C1CC(=O)NC1=O
InChIInChI=1S/C8H7NO4/c1-2-7(11)13-4-5-3-6(10)9-8(5)12/h2,4H,1,3H2,(H,9,10,12)
InChIKeyAURYLBASVGNSON-UHFFFAOYSA-N
XLogP-0.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate (CID 66822275) is (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate is C=CC(=O)OC=C1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate?
The InChIKey is AURYLBASVGNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-2-7(11)13-4-5-3-6(10)9-8(5)12/h2,4H,1,3H2,(H,9,10,12).
What are the key properties of (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate?
(2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate has a molecular weight of 181.15 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-ylidene)methyl prop-2-enoate is sourced from PubChem (CID 66822275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).