5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione

C8BrCl3O3 — CID 54279797

IUPAC5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Cl)c(Br)c(Cl)c(Cl)c21
InChIInChI=1S/C8BrCl3O3/c9-3-4(10)1-2(5(11)6(3)12)8(14)15-7(1)13
InChIKeyRQABMVRLSXBYLA-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.72
Rot. Bonds

About 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione

5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione (PubChem CID 54279797) has the molecular formula C8BrCl3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione
PubChem CID54279797
Molecular FormulaC8BrCl3O3
Molecular Weight330.35 g/mol
Exact Mass327.81
IUPAC Name5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c(Cl)c(Br)c(Cl)c(Cl)c21
InChIInChI=1S/C8BrCl3O3/c9-3-4(10)1-2(5(11)6(3)12)8(14)15-7(1)13
InChIKeyRQABMVRLSXBYLA-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-bromo-4,6,7-trichloro-2-benzofuran-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

4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
CID 172803944
10,15,21,25-tetrabromo-11,14,22,26-tetrachloro-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 149175138
2,3,9,10-tetrabromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 3089245
4,7-dichloro-5-methyl-2-benzofuran-1,3-dione
CID 59861862
3-bromo-2-chloro-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 175739500
(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite
CID 22416647
benzene-1,4-diol;4,6,7-trichloro-1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 19354150
potassium;4,5-dichloro-2-benzofuran-1,3-dione;fluoride
CID 88750823
4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one
CID 23347078
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
2,9-dichloro-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 11974757
8-bromo-15-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 137347301

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione?
The IUPAC name of 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione (CID 54279797) is 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c(Cl)c(Br)c(Cl)c(Cl)c21.
What is the InChIKey of 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione?
The InChIKey is RQABMVRLSXBYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8BrCl3O3/c9-3-4(10)1-2(5(11)6(3)12)8(14)15-7(1)13.
What are the key properties of 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione?
5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione has a molecular weight of 330.35 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6,7-trichloro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54279797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).