methyl 2,4-dioxopyrrolidine-3-carboxylate

C6H7NO4 — CID 533986

IUPACmethyl 2,4-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)CNC1=O
InChIInChI=1S/C6H7NO4/c1-11-6(10)4-3(8)2-7-5(4)9/h4H,2H2,1H3,(H,7,9)
InChIKeyGQEDOGKXSMQIRV-UHFFFAOYSA-N
MW157.12 g/mol
LogP-1.53
Rot. Bonds1

About methyl 2,4-dioxopyrrolidine-3-carboxylate

methyl 2,4-dioxopyrrolidine-3-carboxylate (PubChem CID 533986) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is methyl 2,4-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxopyrrolidine-3-carboxylate
PubChem CID533986
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Namemethyl 2,4-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)CNC1=O
InChIInChI=1S/C6H7NO4/c1-11-6(10)4-3(8)2-7-5(4)9/h4H,2H2,1H3,(H,7,9)
InChIKeyGQEDOGKXSMQIRV-UHFFFAOYSA-N
XLogP-1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 2,4-dioxopyrrolidine-3-carboxylate (CID 533986) is methyl 2,4-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2,4-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2,4-dioxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)CNC1=O.
What is the InChIKey of methyl 2,4-dioxopyrrolidine-3-carboxylate?
The InChIKey is GQEDOGKXSMQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-11-6(10)4-3(8)2-7-5(4)9/h4H,2H2,1H3,(H,7,9).
What are the key properties of methyl 2,4-dioxopyrrolidine-3-carboxylate?
methyl 2,4-dioxopyrrolidine-3-carboxylate has a molecular weight of 157.12 g/mol, XLogP of -1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 533986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).