methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate

C7H9NO4 — CID 10559087

IUPACmethyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C)C(=O)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(7(11)12-2)5(9)6(8)10/h4H,3H2,1-2H3
InChIKeyGXLXCOQWQYJFHT-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.18
Rot. Bonds1

About methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate

methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 10559087) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID10559087
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C)C(=O)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(7(11)12-2)5(9)6(8)10/h4H,3H2,1-2H3
InChIKeyGXLXCOQWQYJFHT-UHFFFAOYSA-N
XLogP-1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate (CID 10559087) is methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate is COC(=O)C1CN(C)C(=O)C1=O.
What is the InChIKey of methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is GXLXCOQWQYJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-8-3-4(7(11)12-2)5(9)6(8)10/h4H,3H2,1-2H3.
What are the key properties of methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate?
methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).