1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone

C6H11NO — CID 45085035

IUPAC1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C)N1C
InChIInChI=1S/C6H11NO/c1-4-6(5(2)8)7(4)3/h4,6H,1-3H3/t4-,6+,7?/m1/s1
InChIKeyHDRUNJKYINELQG-NKCGXFSVSA-N
MW113.16 g/mol
LogP0.28
Rot. Bonds1

About 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone

1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone (PubChem CID 45085035) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
PubChem CID45085035
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C)N1C
InChIInChI=1S/C6H11NO/c1-4-6(5(2)8)7(4)3/h4,6H,1-3H3/t4-,6+,7?/m1/s1
InChIKeyHDRUNJKYINELQG-NKCGXFSVSA-N
XLogP0.28
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone (CID 45085035) is 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone is CC(=O)[C@@H]1[C@@H](C)N1C.
What is the InChIKey of 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone?
The InChIKey is HDRUNJKYINELQG-NKCGXFSVSA-N. The full InChI is InChI=1S/C6H11NO/c1-4-6(5(2)8)7(4)3/h4,6H,1-3H3/t4-,6+,7?/m1/s1.
What are the key properties of 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone?
1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone has a molecular weight of 113.16 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-1,3-dimethylaziridin-2-yl]ethanone is sourced from PubChem (CID 45085035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).