2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione

C12H9FINO2 — CID 154989068

IUPAC2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C(=C\F)CI
InChIInChI=1S/C12H9FINO2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h1-5H,6-7H2/b8-5-
InChIKeyAKHHXLUIMQMRFA-YVMONPNESA-N
MW345.11 g/mol
LogP2.57
Rot. Bonds3

About 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione (PubChem CID 154989068) has the molecular formula C12H9FINO2 and a molecular weight of 345.11 g/mol. Its IUPAC name is 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
PubChem CID154989068
Molecular FormulaC12H9FINO2
Molecular Weight345.11 g/mol
Exact Mass344.97
IUPAC Name2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C(=C\F)CI
InChIInChI=1S/C12H9FINO2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h1-5H,6-7H2/b8-5-
InChIKeyAKHHXLUIMQMRFA-YVMONPNESA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-[(E)-2-(3,4-dihydroxyphenyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 70428800
2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
CID 154637512
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-[3-fluoro-2-[[5-(pyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione
CID 175039807
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
CID 158516892
2-[(E)-2-[[5-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 154637406
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione (CID 154989068) is 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C(=C\F)CI.
What is the InChIKey of 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is AKHHXLUIMQMRFA-YVMONPNESA-N. The full InChI is InChI=1S/C12H9FINO2/c13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17/h1-5H,6-7H2/b8-5-.
What are the key properties of 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 345.11 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 154989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).