1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol

C11H11BrO3 — CID 171860132

IUPAC1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2occc2c1
InChIInChI=1S/C11H11BrO3/c12-6-9(13)11(14)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11,13-14H,6H2
InChIKeyLBULJBGMHJRAAR-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.22
Rot. Bonds3

About 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol

1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol (PubChem CID 171860132) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
PubChem CID171860132
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol
SMILESOC(CBr)C(O)c1ccc2occc2c1
InChIInChI=1S/C11H11BrO3/c12-6-9(13)11(14)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11,13-14H,6H2
InChIKeyLBULJBGMHJRAAR-UHFFFAOYSA-N
XLogP2.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-5-yl)-2-hydroxyacetic acid
CID 82403049
2-(1-benzofuran-5-yl)-2-bromoacetaldehyde
CID 87653601
2-(1-benzofuran-5-yl)-3,3-dimethylbutan-1-amine
CID 83821795
5-(dimethoxymethyl)-1-benzofuran
CID 11816358
1-(1-benzofuran-5-yl)-3-methylbutan-1-amine
CID 112709888
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
CID 170828751
3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
CID 171860717
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol?
The IUPAC name of 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol (CID 171860132) is 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol?
The canonical SMILES for 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol is OC(CBr)C(O)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol?
The InChIKey is LBULJBGMHJRAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-6-9(13)11(14)8-1-2-10-7(5-8)3-4-15-10/h1-5,9,11,13-14H,6H2.
What are the key properties of 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol?
1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol has a molecular weight of 271.11 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-3-bromopropane-1,2-diol is sourced from PubChem (CID 171860132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).