2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione

C17H11BrClNO3 — CID 162509906

IUPAC2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
SMILESO=C(CBr)C(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrClNO3/c18-9-14(21)15(10-5-7-11(19)8-6-10)20-16(22)12-3-1-2-4-13(12)17(20)23/h1-8,15H,9H2
InChIKeyVPRWXWCZZQZVKN-UHFFFAOYSA-N
MW392.64 g/mol
LogP3.64
Rot. Bonds4

About 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione

2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione (PubChem CID 162509906) has the molecular formula C17H11BrClNO3 and a molecular weight of 392.64 g/mol. Its IUPAC name is 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
PubChem CID162509906
Molecular FormulaC17H11BrClNO3
Molecular Weight392.64 g/mol
Exact Mass390.96
IUPAC Name2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
SMILESO=C(CBr)C(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrClNO3/c18-9-14(21)15(10-5-7-11(19)8-6-10)20-16(22)12-3-1-2-4-13(12)17(20)23/h1-8,15H,9H2
InChIKeyVPRWXWCZZQZVKN-UHFFFAOYSA-N
XLogP3.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8751687
2-[3-bromo-2-oxo-1-(2,2,2-trifluoroethoxy)propyl]isoindole-1,3-dione
CID 10915881
2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
CID 122467290
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 86924890
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 21219593
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-[4-(4-chlorophenyl)-3-(4-phenylphenyl)butan-2-yl]isoindole-1,3-dione
CID 19073645
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-[2-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)oxyethoxy]isoindole-1,3-dione
CID 132568120

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione (CID 162509906) is 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione is O=C(CBr)C(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione?
The InChIKey is VPRWXWCZZQZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClNO3/c18-9-14(21)15(10-5-7-11(19)8-6-10)20-16(22)12-3-1-2-4-13(12)17(20)23/h1-8,15H,9H2.
What are the key properties of 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione?
2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione has a molecular weight of 392.64 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 162509906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).