2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate

C8H8N2O5 — CID 10632308

IUPAC2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESN#CCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H8N2O5/c9-4-1-5-14-8(13)15-10-6(11)2-3-7(10)12/h1-3,5H2
InChIKeyWQWFWAMCLWRHNG-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.12
Rot. Bonds3

About 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate

2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 10632308) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID10632308
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESN#CCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H8N2O5/c9-4-1-5-14-8(13)15-10-6(11)2-3-7(10)12/h1-3,5H2
InChIKeyWQWFWAMCLWRHNG-UHFFFAOYSA-N
XLogP0.12
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 10632308) is 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate is N#CCCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is WQWFWAMCLWRHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c9-4-1-5-14-8(13)15-10-6(11)2-3-7(10)12/h1-3,5H2.
What are the key properties of 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate?
2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 212.16 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 10632308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).