1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate

C10H8N2O6 — CID 87283400

IUPAC1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.O=C1C=C2C(=O)N12
InChIInChI=1S/C6H7NO4.C4HNO2/c1-4(8)11-7-5(9)2-3-6(7)10;6-3-1-2-4(7)5(2)3/h2-3H2,1H3;1H
InChIKeyIGHKIODRLNWYPL-UHFFFAOYSA-N
MW252.18 g/mol
LogP-1.13
Rot. Bonds1

About 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate

1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate (PubChem CID 87283400) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate
PubChem CID87283400
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.O=C1C=C2C(=O)N12
InChIInChI=1S/C6H7NO4.C4HNO2/c1-4(8)11-7-5(9)2-3-6(7)10;6-3-1-2-4(7)5(2)3/h2-3H2,1H3;1H
InChIKeyIGHKIODRLNWYPL-UHFFFAOYSA-N
XLogP-1.13
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate?
The IUPAC name of 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate (CID 87283400) is 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate.
What is the SMILES notation for 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate?
The canonical SMILES for 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate is CC(=O)ON1C(=O)CCC1=O.O=C1C=C2C(=O)N12.
What is the InChIKey of 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate?
The InChIKey is IGHKIODRLNWYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4.C4HNO2/c1-4(8)11-7-5(9)2-3-6(7)10;6-3-1-2-4(7)5(2)3/h2-3H2,1H3;1H.
What are the key properties of 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate?
1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate has a molecular weight of 252.18 g/mol, XLogP of -1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.1.0]pent-3-ene-2,5-dione;(2,5-dioxopyrrolidin-1-yl) acetate is sourced from PubChem (CID 87283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).