4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione

C18H16BrNO2 — CID 3917604

IUPAC4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C18H16BrNO2/c1-18(2,3)11-9-13-15(14(19)10-11)17(22)20(16(13)21)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyZAJOXRRWALQIQK-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.55
Rot. Bonds1

About 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione

4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione (PubChem CID 3917604) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
PubChem CID3917604
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
SMILESCC(C)(C)c1cc(Br)c2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C18H16BrNO2/c1-18(2,3)11-9-13-15(14(19)10-11)17(22)20(16(13)21)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyZAJOXRRWALQIQK-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-6-tert-butyl-2-phenylisoindole-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

Related Compounds

4,5,6-trifluoro-2-phenylisoindole-1,3-dione
CID 54452538
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
5,6-dimethyl-4-phenoxy-2-phenylisoindole-1,3-dione
CID 171480868
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
CID 58721880
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
CID 2738103
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2,2-dimethylpropanamide
CID 960391
2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 46218423
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione?
The IUPAC name of 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione (CID 3917604) is 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione is CC(C)(C)c1cc(Br)c2c(c1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione?
The InChIKey is ZAJOXRRWALQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-18(2,3)11-9-13-15(14(19)10-11)17(22)20(16(13)21)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione?
4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione has a molecular weight of 358.24 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 3917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).