methyl 2,3-dioxoaziridine-1-carboxylate

C4H3NO4 — CID 151266913

IUPACmethyl 2,3-dioxoaziridine-1-carboxylate
SMILESCOC(=O)n1c(=O)c1=O
InChIInChI=1S/C4H3NO4/c1-9-4(8)5-2(6)3(5)7/h1H3
InChIKeyNVNUYGUOZPZVKA-UHFFFAOYSA-N
MW129.07 g/mol
LogP-1.30
Rot. Bonds

About methyl 2,3-dioxoaziridine-1-carboxylate

methyl 2,3-dioxoaziridine-1-carboxylate (PubChem CID 151266913) has the molecular formula C4H3NO4 and a molecular weight of 129.07 g/mol. Its IUPAC name is methyl 2,3-dioxoaziridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dioxoaziridine-1-carboxylate
PubChem CID151266913
Molecular FormulaC4H3NO4
Molecular Weight129.07 g/mol
Exact Mass129.01
IUPAC Namemethyl 2,3-dioxoaziridine-1-carboxylate
SMILESCOC(=O)n1c(=O)c1=O
InChIInChI=1S/C4H3NO4/c1-9-4(8)5-2(6)3(5)7/h1H3
InChIKeyNVNUYGUOZPZVKA-UHFFFAOYSA-N
XLogP-1.30
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.07
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dioxoaziridine-1-carboxylate?
The IUPAC name of methyl 2,3-dioxoaziridine-1-carboxylate (CID 151266913) is methyl 2,3-dioxoaziridine-1-carboxylate.
What is the SMILES notation for methyl 2,3-dioxoaziridine-1-carboxylate?
The canonical SMILES for methyl 2,3-dioxoaziridine-1-carboxylate is COC(=O)n1c(=O)c1=O.
What is the InChIKey of methyl 2,3-dioxoaziridine-1-carboxylate?
The InChIKey is NVNUYGUOZPZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO4/c1-9-4(8)5-2(6)3(5)7/h1H3.
What are the key properties of methyl 2,3-dioxoaziridine-1-carboxylate?
methyl 2,3-dioxoaziridine-1-carboxylate has a molecular weight of 129.07 g/mol, XLogP of -1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dioxoaziridine-1-carboxylate is sourced from PubChem (CID 151266913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).