1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone

C19H16ClNO3 — CID 102169468

IUPAC1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)C(c2ccc(Cl)cc2)N1C(=O)c1ccccc1
InChIInChI=1S/C19H16ClNO3/c1-12(22)19(13(2)23)17(14-8-10-16(20)11-9-14)21(19)18(24)15-6-4-3-5-7-15/h3-11,17H,1-2H3
InChIKeyYUSZXXIJLKWFQY-UHFFFAOYSA-N
MW341.79 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone

1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone (PubChem CID 102169468) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone
PubChem CID102169468
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone
SMILESCC(=O)C1(C(C)=O)C(c2ccc(Cl)cc2)N1C(=O)c1ccccc1
InChIInChI=1S/C19H16ClNO3/c1-12(22)19(13(2)23)17(14-8-10-16(20)11-9-14)21(19)18(24)15-6-4-3-5-7-15/h3-11,17H,1-2H3
InChIKeyYUSZXXIJLKWFQY-UHFFFAOYSA-N
XLogP3.45
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone?
The IUPAC name of 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone (CID 102169468) is 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone is CC(=O)C1(C(C)=O)C(c2ccc(Cl)cc2)N1C(=O)c1ccccc1.
What is the InChIKey of 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone?
The InChIKey is YUSZXXIJLKWFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-12(22)19(13(2)23)17(14-8-10-16(20)11-9-14)21(19)18(24)15-6-4-3-5-7-15/h3-11,17H,1-2H3.
What are the key properties of 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone?
1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone has a molecular weight of 341.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-1-benzoyl-3-(4-chlorophenyl)aziridin-2-yl]ethanone is sourced from PubChem (CID 102169468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).