2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C12H9IN2O3 — CID 13424464

IUPAC2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1NC(CI)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9IN2O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5H2,(H,14,16)
InChIKeyXEGAQVCAIFDMBL-UHFFFAOYSA-N
MW356.12 g/mol
LogP0.58
Rot. Bonds2

About 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 13424464) has the molecular formula C12H9IN2O3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID13424464
Molecular FormulaC12H9IN2O3
Molecular Weight356.12 g/mol
Exact Mass355.97
IUPAC Name2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1NC(CI)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9IN2O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5H2,(H,14,16)
InChIKeyXEGAQVCAIFDMBL-UHFFFAOYSA-N
XLogP0.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 50.58
H-Bond Donors ≤ 51
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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Related Compounds

2-[2-oxo-4-(sulfanylmethyl)azetidin-3-yl]isoindole-1,3-dione
CID 14587143
2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 54142388
[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl]methyl thiocyanate
CID 86743759
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[(4R,8S)-8-(hydroxymethyl)-7-naphthalen-2-yl-2-oxo-4-phenylazocan-3-yl]isoindole-1,3-dione
CID 174346839
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923

Frequently Asked Questions

What is the IUPAC name of 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 13424464) is 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is O=C1NC(CI)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is XEGAQVCAIFDMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3/c13-5-8-9(10(16)14-8)15-11(17)6-3-1-2-4-7(6)12(15)18/h1-4,8-9H,5H2,(H,14,16).
What are the key properties of 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 356.12 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(iodomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 13424464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).