1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione

C15H16INO3 — CID 88990290

IUPAC1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(CN2C(=O)CC(C(C)I)C2=O)cc1
InChIInChI=1S/C15H16INO3/c1-9(16)13-7-14(19)17(15(13)20)8-11-3-5-12(6-4-11)10(2)18/h3-6,9,13H,7-8H2,1-2H3
InChIKeyXUZKIOFOCBYYCS-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.59
Rot. Bonds4

About 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione

1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione (PubChem CID 88990290) has the molecular formula C15H16INO3 and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione
PubChem CID88990290
Molecular FormulaC15H16INO3
Molecular Weight385.20 g/mol
Exact Mass385.02
IUPAC Name1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(CN2C(=O)CC(C(C)I)C2=O)cc1
InChIInChI=1S/C15H16INO3/c1-9(16)13-7-14(19)17(15(13)20)8-11-3-5-12(6-4-11)10(2)18/h3-6,9,13H,7-8H2,1-2H3
InChIKeyXUZKIOFOCBYYCS-UHFFFAOYSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione (CID 88990290) is 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione is CC(=O)c1ccc(CN2C(=O)CC(C(C)I)C2=O)cc1.
What is the InChIKey of 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione?
The InChIKey is XUZKIOFOCBYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3/c1-9(16)13-7-14(19)17(15(13)20)8-11-3-5-12(6-4-11)10(2)18/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione?
1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione has a molecular weight of 385.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylphenyl)methyl]-3-(1-iodoethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 88990290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).