1-chloroethyl 2-cyanoaziridine-1-carboxylate

C6H7ClN2O2 — CID 20507097

IUPAC1-chloroethyl 2-cyanoaziridine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CC1C#N
InChIInChI=1S/C6H7ClN2O2/c1-4(7)11-6(10)9-3-5(9)2-8/h4-5H,3H2,1H3
InChIKeyLORNEUXUUWHVTQ-UHFFFAOYSA-N
MW174.59 g/mol
LogP0.92
Rot. Bonds1

About 1-chloroethyl 2-cyanoaziridine-1-carboxylate

1-chloroethyl 2-cyanoaziridine-1-carboxylate (PubChem CID 20507097) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 1-chloroethyl 2-cyanoaziridine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 2-cyanoaziridine-1-carboxylate
PubChem CID20507097
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name1-chloroethyl 2-cyanoaziridine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CC1C#N
InChIInChI=1S/C6H7ClN2O2/c1-4(7)11-6(10)9-3-5(9)2-8/h4-5H,3H2,1H3
InChIKeyLORNEUXUUWHVTQ-UHFFFAOYSA-N
XLogP0.92
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.92
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-chloroethyl 2-cyanoaziridine-1-carboxylate?
The IUPAC name of 1-chloroethyl 2-cyanoaziridine-1-carboxylate (CID 20507097) is 1-chloroethyl 2-cyanoaziridine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl 2-cyanoaziridine-1-carboxylate?
The canonical SMILES for 1-chloroethyl 2-cyanoaziridine-1-carboxylate is CC(Cl)OC(=O)N1CC1C#N.
What is the InChIKey of 1-chloroethyl 2-cyanoaziridine-1-carboxylate?
The InChIKey is LORNEUXUUWHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-4(7)11-6(10)9-3-5(9)2-8/h4-5H,3H2,1H3.
What are the key properties of 1-chloroethyl 2-cyanoaziridine-1-carboxylate?
1-chloroethyl 2-cyanoaziridine-1-carboxylate has a molecular weight of 174.59 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-cyanoaziridine-1-carboxylate is sourced from PubChem (CID 20507097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).