2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione

C17H14BrNO3 — CID 139246715

IUPAC2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H14BrNO3/c18-14(15(20)11-6-2-1-3-7-11)10-19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14-15,20H,10H2/t14-,15+/m1/s1
InChIKeyZERGNMNGRXBXCY-CABCVRRESA-N
MW360.21 g/mol
LogP2.78
Rot. Bonds4

About 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione

2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 139246715) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione
PubChem CID139246715
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@@H](Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H14BrNO3/c18-14(15(20)11-6-2-1-3-7-11)10-19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14-15,20H,10H2/t14-,15+/m1/s1
InChIKeyZERGNMNGRXBXCY-CABCVRRESA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione (CID 139246715) is 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@@H](Br)[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is ZERGNMNGRXBXCY-CABCVRRESA-N. The full InChI is InChI=1S/C17H14BrNO3/c18-14(15(20)11-6-2-1-3-7-11)10-19-16(21)12-8-4-5-9-13(12)17(19)22/h1-9,14-15,20H,10H2/t14-,15+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione?
2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 360.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-bromo-3-hydroxy-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 139246715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).