2-chloroethyl 2-cyanoaziridine-1-carboxylate

C6H7ClN2O2 — CID 20507096

IUPAC2-chloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OCCCl
InChIInChI=1S/C6H7ClN2O2/c7-1-2-11-6(10)9-4-5(9)3-8/h5H,1-2,4H2
InChIKeyIUPFSDBHTDCGPH-UHFFFAOYSA-N
MW174.59 g/mol
LogP0.57
Rot. Bonds2

About 2-chloroethyl 2-cyanoaziridine-1-carboxylate

2-chloroethyl 2-cyanoaziridine-1-carboxylate (PubChem CID 20507096) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 2-chloroethyl 2-cyanoaziridine-1-carboxylate.

Molecular Properties

Compound Name2-chloroethyl 2-cyanoaziridine-1-carboxylate
PubChem CID20507096
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name2-chloroethyl 2-cyanoaziridine-1-carboxylate
SMILESN#CC1CN1C(=O)OCCCl
InChIInChI=1S/C6H7ClN2O2/c7-1-2-11-6(10)9-4-5(9)3-8/h5H,1-2,4H2
InChIKeyIUPFSDBHTDCGPH-UHFFFAOYSA-N
XLogP0.57
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.57
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 2-chloroethyl 2-cyanoaziridine-1-carboxylate?
The IUPAC name of 2-chloroethyl 2-cyanoaziridine-1-carboxylate (CID 20507096) is 2-chloroethyl 2-cyanoaziridine-1-carboxylate.
What is the SMILES notation for 2-chloroethyl 2-cyanoaziridine-1-carboxylate?
The canonical SMILES for 2-chloroethyl 2-cyanoaziridine-1-carboxylate is N#CC1CN1C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2-cyanoaziridine-1-carboxylate?
The InChIKey is IUPFSDBHTDCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c7-1-2-11-6(10)9-4-5(9)3-8/h5H,1-2,4H2.
What are the key properties of 2-chloroethyl 2-cyanoaziridine-1-carboxylate?
2-chloroethyl 2-cyanoaziridine-1-carboxylate has a molecular weight of 174.59 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-cyanoaziridine-1-carboxylate is sourced from PubChem (CID 20507096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).