2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione

C21H11BrClNO3 — CID 168516269

IUPAC2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1Cl)c1cc(Br)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H11BrClNO3/c22-12-9-10-18(16(11-12)19(25)15-7-3-4-8-17(15)23)24-20(26)13-5-1-2-6-14(13)21(24)27/h1-11H
InChIKeySSOGZGAGTGBLBD-UHFFFAOYSA-N
MW440.68 g/mol
LogP5.13
Rot. Bonds3

About 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione

2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione (PubChem CID 168516269) has the molecular formula C21H11BrClNO3 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione
PubChem CID168516269
Molecular FormulaC21H11BrClNO3
Molecular Weight440.68 g/mol
Exact Mass438.96
IUPAC Name2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1Cl)c1cc(Br)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H11BrClNO3/c22-12-9-10-18(16(11-12)19(25)15-7-3-4-8-17(15)23)24-20(26)13-5-1-2-6-14(13)21(24)27/h1-11H
InChIKeySSOGZGAGTGBLBD-UHFFFAOYSA-N
XLogP5.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.13
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

(5-bromo-2-imidazol-1-ylphenyl)-(2-chlorophenyl)methanone
CID 21497412
(5-bromo-2-methylphenyl)-(2-chlorophenyl)methanone
CID 114963344
(2-chlorophenyl)-(2,4-dibromophenyl)methanone
CID 107944284
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21498895
2-(2,4-dibromo-3,5-dichlorophenyl)isoindole-1,3-dione
CID 168516524
2-[2-(4-chlorobenzoyl)-4-methoxyphenyl]isoindole-1,3-dione
CID 168519707
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110126
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
(4-bromo-2-chlorophenyl)-(2-fluorophenyl)methanone
CID 114965969
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517197
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione (CID 168516269) is 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione is O=C(c1ccccc1Cl)c1cc(Br)ccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione?
The InChIKey is SSOGZGAGTGBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrClNO3/c22-12-9-10-18(16(11-12)19(25)15-7-3-4-8-17(15)23)24-20(26)13-5-1-2-6-14(13)21(24)27/h1-11H.
What are the key properties of 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione?
2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione has a molecular weight of 440.68 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2-chlorobenzoyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).