3,6-dibromo-3H-2-benzofuran-1-one

C8H4Br2O2 — CID 21423029

IUPAC3,6-dibromo-3H-2-benzofuran-1-one
SMILESO=C1OC(Br)c2ccc(Br)cc21
InChIInChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H
InChIKeyCHJNGDOXAZNOPL-UHFFFAOYSA-N
MW291.93 g/mol
LogP3.01
Rot. Bonds

About 3,6-dibromo-3H-2-benzofuran-1-one

3,6-dibromo-3H-2-benzofuran-1-one (PubChem CID 21423029) has the molecular formula C8H4Br2O2 and a molecular weight of 291.93 g/mol. Its IUPAC name is 3,6-dibromo-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,6-dibromo-3H-2-benzofuran-1-one
PubChem CID21423029
Molecular FormulaC8H4Br2O2
Molecular Weight291.93 g/mol
Exact Mass289.86
IUPAC Name3,6-dibromo-3H-2-benzofuran-1-one
SMILESO=C1OC(Br)c2ccc(Br)cc21
InChIInChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H
InChIKeyCHJNGDOXAZNOPL-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.93
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phthalide
CID 6885
Methyl 4-bromobenzoate
CID 12081
Methyl 3-bromobenzoate
CID 12070
Ethyl 3-bromobenzoate
CID 90488
3-Bromophthalic Anhydride
CID 350255
6-Bromo-1,3-dihydro-2-benzofuran-1-one
CID 262235
5-Bromophthalide
CID 603144
Benzyl 4-bromobenzoate
CID 603177
1(3H)-Isobenzofuranone, 3-bromo-
CID 96218
3-Bromobenzyl benzoate
CID 44587012
Ethyl 4-bromobenzoate
CID 22043
4-Bromophthalic anhydride
CID 66590

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-3H-2-benzofuran-1-one?
The IUPAC name of 3,6-dibromo-3H-2-benzofuran-1-one (CID 21423029) is 3,6-dibromo-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,6-dibromo-3H-2-benzofuran-1-one?
The canonical SMILES for 3,6-dibromo-3H-2-benzofuran-1-one is O=C1OC(Br)c2ccc(Br)cc21.
What is the InChIKey of 3,6-dibromo-3H-2-benzofuran-1-one?
The InChIKey is CHJNGDOXAZNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H.
What are the key properties of 3,6-dibromo-3H-2-benzofuran-1-one?
3,6-dibromo-3H-2-benzofuran-1-one has a molecular weight of 291.93 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-3H-2-benzofuran-1-one is sourced from PubChem (CID 21423029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).