2-benzhydryl-5-bromoisoindole-1,3-dione

C21H14BrNO2 — CID 1219524

IUPAC2-benzhydryl-5-bromoisoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14BrNO2/c22-16-11-12-17-18(13-16)21(25)23(20(17)24)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyBTARPBDSQPKIJT-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.83
Rot. Bonds3

About 2-benzhydryl-5-bromoisoindole-1,3-dione

2-benzhydryl-5-bromoisoindole-1,3-dione (PubChem CID 1219524) has the molecular formula C21H14BrNO2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-benzhydryl-5-bromoisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzhydryl-5-bromoisoindole-1,3-dione
PubChem CID1219524
Molecular FormulaC21H14BrNO2
Molecular Weight392.25 g/mol
Exact Mass391.02
IUPAC Name2-benzhydryl-5-bromoisoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14BrNO2/c22-16-11-12-17-18(13-16)21(25)23(20(17)24)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyBTARPBDSQPKIJT-UHFFFAOYSA-N
XLogP4.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzhydryl-5-bromoisoindole-1,3-dione?
The IUPAC name of 2-benzhydryl-5-bromoisoindole-1,3-dione (CID 1219524) is 2-benzhydryl-5-bromoisoindole-1,3-dione.
What is the SMILES notation for 2-benzhydryl-5-bromoisoindole-1,3-dione?
The canonical SMILES for 2-benzhydryl-5-bromoisoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-5-bromoisoindole-1,3-dione?
The InChIKey is BTARPBDSQPKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO2/c22-16-11-12-17-18(13-16)21(25)23(20(17)24)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H.
What are the key properties of 2-benzhydryl-5-bromoisoindole-1,3-dione?
2-benzhydryl-5-bromoisoindole-1,3-dione has a molecular weight of 392.25 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-bromoisoindole-1,3-dione is sourced from PubChem (CID 1219524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).