2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate

C6H5Cl3N2O2 — CID 15917554

IUPAC2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N2O2/c7-6(8,9)3-13-5(12)11-2-4(11)1-10/h4H,2-3H2
InChIKeyVLKXQJULLQQEDH-UHFFFAOYSA-N
MW243.48 g/mol
LogP1.70
Rot. Bonds1

About 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate

2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate (PubChem CID 15917554) has the molecular formula C6H5Cl3N2O2 and a molecular weight of 243.48 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate
PubChem CID15917554
Molecular FormulaC6H5Cl3N2O2
Molecular Weight243.48 g/mol
Exact Mass241.94
IUPAC Name2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3N2O2/c7-6(8,9)3-13-5(12)11-2-4(11)1-10/h4H,2-3H2
InChIKeyVLKXQJULLQQEDH-UHFFFAOYSA-N
XLogP1.70
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate (CID 15917554) is 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate is N#CC1CN1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate?
The InChIKey is VLKXQJULLQQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3N2O2/c7-6(8,9)3-13-5(12)11-2-4(11)1-10/h4H,2-3H2.
What are the key properties of 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate?
2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate has a molecular weight of 243.48 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-cyanoaziridine-1-carboxylate is sourced from PubChem (CID 15917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).