2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione

C13H12FNO3 — CID 158516892

IUPAC2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
SMILESCC(CO)=C(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12FNO3/c1-8(7-16)11(14)6-15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,16H,6-7H2,1H3
InChIKeyHLSUKTLQGDOACG-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.52
Rot. Bonds3

About 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione

2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione (PubChem CID 158516892) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
PubChem CID158516892
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
SMILESCC(CO)=C(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12FNO3/c1-8(7-16)11(14)6-15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,16H,6-7H2,1H3
InChIKeyHLSUKTLQGDOACG-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,3-dimethylbut-2-enyl)isoindole-1,3-dione
CID 138523801
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(azetidin-3-ylidene)propyl]isoindole-1,3-dione;hydrochloride
CID 68525150
N-(2-acetamidophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 973448
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
(Z)-4-(1,3-dioxoisoindol-2-yl)-2-fluorobut-2-enoic acid
CID 121008646

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione (CID 158516892) is 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione is CC(CO)=C(F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione?
The InChIKey is HLSUKTLQGDOACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8(7-16)11(14)6-15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,16H,6-7H2,1H3.
What are the key properties of 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione?
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione has a molecular weight of 249.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione is sourced from PubChem (CID 158516892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).