2-[(1S)-1-phenylethyl]isoindole-1,3-dione

C16H13NO2 — CID 792943

IUPAC2-[(1S)-1-phenylethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m0/s1
InChIKeyGSEDOKJYMYFOSX-NSHDSACASA-N
MW251.29 g/mol
LogP3.04
Rot. Bonds2

About 2-[(1S)-1-phenylethyl]isoindole-1,3-dione

2-[(1S)-1-phenylethyl]isoindole-1,3-dione (PubChem CID 792943) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(1S)-1-phenylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-phenylethyl]isoindole-1,3-dione
PubChem CID792943
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2-[(1S)-1-phenylethyl]isoindole-1,3-dione
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m0/s1
InChIKeyGSEDOKJYMYFOSX-NSHDSACASA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-phenylethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118
2-[(1R)-1-(3-chlorophenyl)ethyl]isoindole-1,3-dione
CID 101386514
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935
6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 2900583
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
CID 69018522
4-(5-oxophenothiazin-10-yl)-2-(1-phenylethyl)isoindole-1,3-dione
CID 118972403
CID 163871249
CID 163871249
2-[1-(3-bromo-4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 70152940
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
4-[1,3-dioxo-2-(1-phenylethyl)isoindol-5-yl]oxybenzoate
CID 3519154
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-phenylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-phenylethyl]isoindole-1,3-dione (CID 792943) is 2-[(1S)-1-phenylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-phenylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-phenylethyl]isoindole-1,3-dione is C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1S)-1-phenylethyl]isoindole-1,3-dione?
The InChIKey is GSEDOKJYMYFOSX-NSHDSACASA-N. The full InChI is InChI=1S/C16H13NO2/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-phenylethyl]isoindole-1,3-dione?
2-[(1S)-1-phenylethyl]isoindole-1,3-dione has a molecular weight of 251.29 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-phenylethyl]isoindole-1,3-dione is sourced from PubChem (CID 792943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).