2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one

C14H9Br3O3 — CID 635290

IUPAC2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one
SMILESO=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2
InChIInChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2
InChIKeyLNKWAVLAOSVMOE-UHFFFAOYSA-N
MW464.94 g/mol
LogP3.76
Rot. Bonds1

About 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one

2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 635290) has the molecular formula C14H9Br3O3 and a molecular weight of 464.94 g/mol. Its IUPAC name is 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID635290
Molecular FormulaC14H9Br3O3
Molecular Weight464.94 g/mol
Exact Mass461.81
IUPAC Name2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one
SMILESO=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2
InChIInChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2
InChIKeyLNKWAVLAOSVMOE-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

7-Bromo-5-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 65719557
(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
(+/-)-(7-Bromo-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 68961966
(7-Bromo-2,3-dihydrobenzofuran-5-yl)-(4-fluorophenyl)methanol
CID 117966606
(4-(2-Bromo-4,6-dimethylphenoxy)phenyl)methanol
CID 171129666
(3-Bromo-5-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61099756
(5-Bromo-2-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61100600
(3-bromo-5-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62324329
(5-bromo-2-fluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanol
CID 62326339
2-(3-Bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 63896107
2-(5-Bromo-2-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 65149737
2-(3-Bromo-5-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 79702274

Frequently Asked Questions

What is the IUPAC name of 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one (CID 635290) is 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one is O=C1C(Br)=CC2(C=C1Br)Cc1cc(CO)cc(Br)c1O2.
What is the InChIKey of 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is LNKWAVLAOSVMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2.
What are the key properties of 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one?
2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 464.94 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6',7-tribromo-5-(hydroxymethyl)spiro[3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 635290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).