2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione

C23H15BrN2O3 — CID 2855122

IUPAC2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H
InChIKeyNKDLLUMNWOVTBB-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.20
Rot. Bonds3

About 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione (PubChem CID 2855122) has the molecular formula C23H15BrN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
PubChem CID2855122
Molecular FormulaC23H15BrN2O3
Molecular Weight447.29 g/mol
Exact Mass446.03
IUPAC Name2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H
InChIKeyNKDLLUMNWOVTBB-UHFFFAOYSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione (CID 2855122) is 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is NKDLLUMNWOVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H.
What are the key properties of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 447.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 2855122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).