2-chloro-1-(2-methylaziridin-1-yl)ethanone

C5H8ClNO — CID 21490095

IUPAC2-chloro-1-(2-methylaziridin-1-yl)ethanone
SMILESCC1CN1C(=O)CCl
InChIInChI=1S/C5H8ClNO/c1-4-3-7(4)5(8)2-6/h4H,2-3H2,1H3
InChIKeyPDEXCUDJFVKNHK-UHFFFAOYSA-N
MW133.58 g/mol
LogP0.46
Rot. Bonds1

About 2-chloro-1-(2-methylaziridin-1-yl)ethanone

2-chloro-1-(2-methylaziridin-1-yl)ethanone (PubChem CID 21490095) has the molecular formula C5H8ClNO and a molecular weight of 133.58 g/mol. Its IUPAC name is 2-chloro-1-(2-methylaziridin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methylaziridin-1-yl)ethanone
PubChem CID21490095
Molecular FormulaC5H8ClNO
Molecular Weight133.58 g/mol
Exact Mass133.03
IUPAC Name2-chloro-1-(2-methylaziridin-1-yl)ethanone
SMILESCC1CN1C(=O)CCl
InChIInChI=1S/C5H8ClNO/c1-4-3-7(4)5(8)2-6/h4H,2-3H2,1H3
InChIKeyPDEXCUDJFVKNHK-UHFFFAOYSA-N
XLogP0.46
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.58
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-1-(2-methylaziridin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methylaziridin-1-yl)ethanone (CID 21490095) is 2-chloro-1-(2-methylaziridin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methylaziridin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methylaziridin-1-yl)ethanone is CC1CN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2-methylaziridin-1-yl)ethanone?
The InChIKey is PDEXCUDJFVKNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO/c1-4-3-7(4)5(8)2-6/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-1-(2-methylaziridin-1-yl)ethanone?
2-chloro-1-(2-methylaziridin-1-yl)ethanone has a molecular weight of 133.58 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methylaziridin-1-yl)ethanone is sourced from PubChem (CID 21490095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).