2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione

C17H13NO3 — CID 11987559

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyMWKJMOAIQHMKGZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.47
Rot. Bonds3

About 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 11987559) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID11987559
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyMWKJMOAIQHMKGZ-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-4-methylbenzamide
CID 108537946
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 54215076
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
N-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]phenyl]hexanamide
CID 7960039
1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-2-one
CID 3802743
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(1,3-dioxoisoindol-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 4820736
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione (CID 11987559) is 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione is Cc1ccc(C(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is MWKJMOAIQHMKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 11987559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).