2-(3-iodo-2-oxopropyl)isoindole-1,3-dione

C11H8INO3 — CID 71756469

IUPAC2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
SMILESO=C(CI)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8INO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
InChIKeyCKNVDEBXZYTHKY-UHFFFAOYSA-N
MW329.09 g/mol
LogP1.29
Rot. Bonds3

About 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione

2-(3-iodo-2-oxopropyl)isoindole-1,3-dione (PubChem CID 71756469) has the molecular formula C11H8INO3 and a molecular weight of 329.09 g/mol. Its IUPAC name is 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
PubChem CID71756469
Molecular FormulaC11H8INO3
Molecular Weight329.09 g/mol
Exact Mass328.95
IUPAC Name2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
SMILESO=C(CI)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8INO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
InChIKeyCKNVDEBXZYTHKY-UHFFFAOYSA-N
XLogP1.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 51.29
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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Related Compounds

5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
4-(1,3-dioxoisoindol-2-yl)-3-oxo-N-phenylbutanamide
CID 154148523
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
CID 158516892
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione (CID 71756469) is 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione is O=C(CI)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione?
The InChIKey is CKNVDEBXZYTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2.
What are the key properties of 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione?
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione has a molecular weight of 329.09 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-2-oxopropyl)isoindole-1,3-dione is sourced from PubChem (CID 71756469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).