4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione

C14H5Br2Cl2NO2 — CID 53232013

IUPAC4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Cl)c(Cl)c(Br)c2C(=O)N1c1ccccc1
InChIInChI=1S/C14H5Br2Cl2NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h1-5H
InChIKeyBUKAHBSTSNDZRM-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.32
Rot. Bonds1

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

4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione (PubChem CID 53232013) has the molecular formula C14H5Br2Cl2NO2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
PubChem CID53232013
Molecular FormulaC14H5Br2Cl2NO2
Molecular Weight449.91 g/mol
Exact Mass446.81
IUPAC Name4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Cl)c(Cl)c(Br)c2C(=O)N1c1ccccc1
InChIInChI=1S/C14H5Br2Cl2NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h1-5H
InChIKeyBUKAHBSTSNDZRM-UHFFFAOYSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione with MolForge

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Related Compounds

2,3,9,10-tetrafluoro-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 171592153
3,4-difluoro-1-phenylpyrrole-2,5-dione
CID 13059269
4-bromo-6-tert-butyl-2-phenylisoindole-1,3-dione
CID 3917604
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
3-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzoate
CID 4217895
1,3-diphenyl-1,3-diazinane-2,4,5,6-tetrone
CID 22323521
2-phenyl-[1]benzofuro[2,3-c]pyrrole-1,3-dione
CID 171059839
4,5,6-trifluoro-2-phenylisoindole-1,3-dione
CID 54452538
4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione
CID 154629579
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione
CID 3459617
3-chloro-1-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 779239

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione?
The IUPAC name of 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione (CID 53232013) is 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione is O=C1c2c(Br)c(Cl)c(Cl)c(Br)c2C(=O)N1c1ccccc1.
What is the InChIKey of 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione?
The InChIKey is BUKAHBSTSNDZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br2Cl2NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione?
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione has a molecular weight of 449.91 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 53232013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).