1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate

C6H6Cl2N2O2 — CID 20507080

IUPAC1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OC(Cl)CCl
InChIInChI=1S/C6H6Cl2N2O2/c7-1-5(8)12-6(11)10-3-4(10)2-9/h4-5H,1,3H2
InChIKeyZSJFKHDRUDMREJ-UHFFFAOYSA-N
MW209.03 g/mol
LogP1.13
Rot. Bonds2

About 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate

1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate (PubChem CID 20507080) has the molecular formula C6H6Cl2N2O2 and a molecular weight of 209.03 g/mol. Its IUPAC name is 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate.

Molecular Properties

Compound Name1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate
PubChem CID20507080
Molecular FormulaC6H6Cl2N2O2
Molecular Weight209.03 g/mol
Exact Mass207.98
IUPAC Name1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OC(Cl)CCl
InChIInChI=1S/C6H6Cl2N2O2/c7-1-5(8)12-6(11)10-3-4(10)2-9/h4-5H,1,3H2
InChIKeyZSJFKHDRUDMREJ-UHFFFAOYSA-N
XLogP1.13
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 51.13
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-dichloroethyl 2-cyanoaziridine-1-carboxylate?
The IUPAC name of 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate (CID 20507080) is 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate.
What is the SMILES notation for 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate?
The canonical SMILES for 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate is N#CC1CN1C(=O)OC(Cl)CCl.
What is the InChIKey of 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate?
The InChIKey is ZSJFKHDRUDMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O2/c7-1-5(8)12-6(11)10-3-4(10)2-9/h4-5H,1,3H2.
What are the key properties of 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate?
1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate has a molecular weight of 209.03 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloroethyl 2-cyanoaziridine-1-carboxylate is sourced from PubChem (CID 20507080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).