2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione

C12H9Cl2NO3 — CID 18704328

IUPAC2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)C(Cl)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9Cl2NO3/c1-6(9(16)10(13)14)15-11(17)7-4-2-3-5-8(7)12(15)18/h2-6,10H,1H3
InChIKeyFWUHWZVPRCVMKC-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.04
Rot. Bonds3

About 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione

2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione (PubChem CID 18704328) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
PubChem CID18704328
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)C(Cl)Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9Cl2NO3/c1-6(9(16)10(13)14)15-11(17)7-4-2-3-5-8(7)12(15)18/h2-6,10H,1H3
InChIKeyFWUHWZVPRCVMKC-UHFFFAOYSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-methoxy-N-methylpropanamide
CID 15518686
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
N-(2-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3109173

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione (CID 18704328) is 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione is CC(C(=O)C(Cl)Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione?
The InChIKey is FWUHWZVPRCVMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-6(9(16)10(13)14)15-11(17)7-4-2-3-5-8(7)12(15)18/h2-6,10H,1H3.
What are the key properties of 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione?
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione has a molecular weight of 286.11 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 18704328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).