2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione

C14H5Br4NO2 — CID 141070120

IUPAC2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(-c3ccccc3)c2C(=O)N1Br
InChIInChI=1S/C14H5Br4NO2/c15-10-7(6-4-2-1-3-5-6)8-9(11(16)12(10)17)14(21)19(18)13(8)20/h1-5H
InChIKeyXZKJQHPOIXBFFO-UHFFFAOYSA-N
MW538.82 g/mol
LogP5.55
Rot. Bonds1

About 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione

2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione (PubChem CID 141070120) has the molecular formula C14H5Br4NO2 and a molecular weight of 538.82 g/mol. Its IUPAC name is 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione
PubChem CID141070120
Molecular FormulaC14H5Br4NO2
Molecular Weight538.82 g/mol
Exact Mass534.71
IUPAC Name2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(-c3ccccc3)c2C(=O)N1Br
InChIInChI=1S/C14H5Br4NO2/c15-10-7(6-4-2-1-3-5-6)8-9(11(16)12(10)17)14(21)19(18)13(8)20/h1-5H
InChIKeyXZKJQHPOIXBFFO-UHFFFAOYSA-N
XLogP5.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2,4,5,6-tetrabromo-7-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

2-hydroxy-4,5,6,7-tetraphenylisoindole-1,3-dione
CID 11328819
1-bromo-3-phenylpyrrole-2,5-dione
CID 18979321
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
3-bromo-1-methyl-4-phenylquinolin-2-one
CID 50999162
5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene
CID 102595866
5-bromo-2-oxo-4,6-diphenyl-1H-pyridine-3-carboxylic acid
CID 134330987
2,3-dibromo-4-phenylnaphthalen-1-ol
CID 12675705
3-bromo-2,4-diphenyl-1,2-oxazol-5-one
CID 2750874
2-phenyl-3-sulfanylcycloprop-2-en-1-one
CID 12695478
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
4-bromo-2,6-dimethyl-3,5-diphenylpyridine
CID 134973959
2-bromo-3,4-diphenylfuran
CID 141482587

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione?
The IUPAC name of 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione (CID 141070120) is 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione.
What is the SMILES notation for 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione?
The canonical SMILES for 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione is O=C1c2c(Br)c(Br)c(Br)c(-c3ccccc3)c2C(=O)N1Br.
What is the InChIKey of 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione?
The InChIKey is XZKJQHPOIXBFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br4NO2/c15-10-7(6-4-2-1-3-5-6)8-9(11(16)12(10)17)14(21)19(18)13(8)20/h1-5H.
What are the key properties of 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione?
2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione has a molecular weight of 538.82 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrabromo-7-phenylisoindole-1,3-dione is sourced from PubChem (CID 141070120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).