1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione

C9H9N3O3 — CID 88772039

IUPAC1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione
SMILESCC(=O)N1CC1C#N.O=C1C=CC(=O)N1
InChIInChI=1S/C5H6N2O.C4H3NO2/c1-4(8)7-3-5(7)2-6;6-3-1-2-4(7)5-3/h5H,3H2,1H3;1-2H,(H,5,6,7)
InChIKeyOLWVMJMARXCQRI-UHFFFAOYSA-N
MW207.19 g/mol
LogP-1.06
Rot. Bonds

About 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione

1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione (PubChem CID 88772039) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione.

Molecular Properties

Compound Name1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione
PubChem CID88772039
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione
SMILESCC(=O)N1CC1C#N.O=C1C=CC(=O)N1
InChIInChI=1S/C5H6N2O.C4H3NO2/c1-4(8)7-3-5(7)2-6;6-3-1-2-4(7)5-3/h5H,3H2,1H3;1-2H,(H,5,6,7)
InChIKeyOLWVMJMARXCQRI-UHFFFAOYSA-N
XLogP-1.06
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione?
The IUPAC name of 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione (CID 88772039) is 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione.
What is the SMILES notation for 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione?
The canonical SMILES for 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione is CC(=O)N1CC1C#N.O=C1C=CC(=O)N1.
What is the InChIKey of 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione?
The InChIKey is OLWVMJMARXCQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C4H3NO2/c1-4(8)7-3-5(7)2-6;6-3-1-2-4(7)5-3/h5H,3H2,1H3;1-2H,(H,5,6,7).
What are the key properties of 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione?
1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione has a molecular weight of 207.19 g/mol, XLogP of -1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylaziridine-2-carbonitrile;pyrrole-2,5-dione is sourced from PubChem (CID 88772039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).