ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate

C13H12N2O4 — CID 57177194

IUPACethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)C/C(=N\c2ccccc2)C1=O
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)15-11(16)8-10(12(15)17)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b14-10+
InChIKeyONDCFMKBSUTTCE-GXDHUFHOSA-N
MW260.25 g/mol
LogP1.67
Rot. Bonds2

About ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate

ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate (PubChem CID 57177194) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate
PubChem CID57177194
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)C/C(=N\c2ccccc2)C1=O
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)15-11(16)8-10(12(15)17)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b14-10+
InChIKeyONDCFMKBSUTTCE-GXDHUFHOSA-N
XLogP1.67
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate (CID 57177194) is ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate is CCOC(=O)N1C(=O)C/C(=N\c2ccccc2)C1=O.
What is the InChIKey of ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate?
The InChIKey is ONDCFMKBSUTTCE-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(18)15-11(16)8-10(12(15)17)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3/b14-10+.
What are the key properties of ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate?
ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-3-phenyliminopyrrolidine-1-carboxylate is sourced from PubChem (CID 57177194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).