1-(2,2-dinitroethyl)pyrrolidine-2,5-dione

C6H7N3O6 — CID 23423957

IUPAC1-(2,2-dinitroethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2
InChIKeyGVUDWCCLSBFSBO-UHFFFAOYSA-N
MW217.14 g/mol
LogP-0.99
Rot. Bonds4

About 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione

1-(2,2-dinitroethyl)pyrrolidine-2,5-dione (PubChem CID 23423957) has the molecular formula C6H7N3O6 and a molecular weight of 217.14 g/mol. Its IUPAC name is 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,2-dinitroethyl)pyrrolidine-2,5-dione
PubChem CID23423957
Molecular FormulaC6H7N3O6
Molecular Weight217.14 g/mol
Exact Mass217.03
IUPAC Name1-(2,2-dinitroethyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2
InChIKeyGVUDWCCLSBFSBO-UHFFFAOYSA-N
XLogP-0.99
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione (CID 23423957) is 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione?
The InChIKey is GVUDWCCLSBFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2.
What are the key properties of 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione?
1-(2,2-dinitroethyl)pyrrolidine-2,5-dione has a molecular weight of 217.14 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dinitroethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 23423957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).