(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite

C8Br4O5 — CID 22416647

IUPAC(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite
SMILESO=C1OC(=O)c2c(OBr)c(OBr)c(Br)c(Br)c21
InChIInChI=1S/C8Br4O5/c9-3-1-2(8(14)15-7(1)13)5(16-11)6(17-12)4(3)10
InChIKeyMMMBWJMVQCVXNH-UHFFFAOYSA-N
MW495.70 g/mol
LogP3.90
Rot. Bonds2

About (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite

(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite (PubChem CID 22416647) has the molecular formula C8Br4O5 and a molecular weight of 495.70 g/mol. Its IUPAC name is (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite.

Molecular Properties

Compound Name(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite
PubChem CID22416647
Molecular FormulaC8Br4O5
Molecular Weight495.70 g/mol
Exact Mass491.65
IUPAC Name(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite
SMILESO=C1OC(=O)c2c(OBr)c(OBr)c(Br)c(Br)c21
InChIInChI=1S/C8Br4O5/c9-3-1-2(8(14)15-7(1)13)5(16-11)6(17-12)4(3)10
InChIKeyMMMBWJMVQCVXNH-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite?
The IUPAC name of (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite (CID 22416647) is (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite.
What is the SMILES notation for (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite?
The canonical SMILES for (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite is O=C1OC(=O)c2c(OBr)c(OBr)c(Br)c(Br)c21.
What is the InChIKey of (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite?
The InChIKey is MMMBWJMVQCVXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Br4O5/c9-3-1-2(8(14)15-7(1)13)5(16-11)6(17-12)4(3)10.
What are the key properties of (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite?
(6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite has a molecular weight of 495.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dibromo-4-bromooxy-1,3-dioxo-2-benzofuran-5-yl) hypobromite is sourced from PubChem (CID 22416647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).