1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate

C6H4Cl4N2O2 — CID 20507087

IUPAC1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl4N2O2/c7-4(6(8,9)10)14-5(13)12-2-3(12)1-11/h3-4H,2H2
InChIKeyVFEKKGBJTDFLAG-UHFFFAOYSA-N
MW277.92 g/mol
LogP2.27
Rot. Bonds1

About 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate

1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate (PubChem CID 20507087) has the molecular formula C6H4Cl4N2O2 and a molecular weight of 277.92 g/mol. Its IUPAC name is 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate.

Molecular Properties

Compound Name1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate
PubChem CID20507087
Molecular FormulaC6H4Cl4N2O2
Molecular Weight277.92 g/mol
Exact Mass275.90
IUPAC Name1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6H4Cl4N2O2/c7-4(6(8,9)10)14-5(13)12-2-3(12)1-11/h3-4H,2H2
InChIKeyVFEKKGBJTDFLAG-UHFFFAOYSA-N
XLogP2.27
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.92
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate?
The IUPAC name of 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate (CID 20507087) is 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate.
What is the SMILES notation for 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate?
The canonical SMILES for 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate is N#CC1CN1C(=O)OC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate?
The InChIKey is VFEKKGBJTDFLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl4N2O2/c7-4(6(8,9)10)14-5(13)12-2-3(12)1-11/h3-4H,2H2.
What are the key properties of 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate?
1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate has a molecular weight of 277.92 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,2-tetrachloroethyl 2-cyanoaziridine-1-carboxylate is sourced from PubChem (CID 20507087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).