ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate

C9H14ClNO3 — CID 12803933

IUPACethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate
SMILESCCOC(=O)C1(Cl)C(CC)N1C(C)=O
InChIInChI=1S/C9H14ClNO3/c1-4-7-9(10,8(13)14-5-2)11(7)6(3)12/h7H,4-5H2,1-3H3
InChIKeyFRPHXYIOWORRTJ-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.13
Rot. Bonds3

About ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate

ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate (PubChem CID 12803933) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate
PubChem CID12803933
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Nameethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate
SMILESCCOC(=O)C1(Cl)C(CC)N1C(C)=O
InChIInChI=1S/C9H14ClNO3/c1-4-7-9(10,8(13)14-5-2)11(7)6(3)12/h7H,4-5H2,1-3H3
InChIKeyFRPHXYIOWORRTJ-UHFFFAOYSA-N
XLogP1.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate (CID 12803933) is ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate is CCOC(=O)C1(Cl)C(CC)N1C(C)=O.
What is the InChIKey of ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate?
The InChIKey is FRPHXYIOWORRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-4-7-9(10,8(13)14-5-2)11(7)6(3)12/h7H,4-5H2,1-3H3.
What are the key properties of ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate?
ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate has a molecular weight of 219.67 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2-chloro-3-ethylaziridine-2-carboxylate is sourced from PubChem (CID 12803933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).