3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol

C8H11BrO4 — CID 171861403

IUPAC3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol
SMILESOCc1ccc(C(O)C(O)CBr)o1
InChIInChI=1S/C8H11BrO4/c9-3-6(11)8(12)7-2-1-5(4-10)13-7/h1-2,6,8,10-12H,3-4H2
InChIKeyBTYZQBBWVPMUIG-UHFFFAOYSA-N
MW251.08 g/mol
LogP0.56
Rot. Bonds4

About 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol

3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol (PubChem CID 171861403) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol
PubChem CID171861403
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Name3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol
SMILESOCc1ccc(C(O)C(O)CBr)o1
InChIInChI=1S/C8H11BrO4/c9-3-6(11)8(12)7-2-1-5(4-10)13-7/h1-2,6,8,10-12H,3-4H2
InChIKeyBTYZQBBWVPMUIG-UHFFFAOYSA-N
XLogP0.56
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol (CID 171861403) is 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol is OCc1ccc(C(O)C(O)CBr)o1.
What is the InChIKey of 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol?
The InChIKey is BTYZQBBWVPMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO4/c9-3-6(11)8(12)7-2-1-5(4-10)13-7/h1-2,6,8,10-12H,3-4H2.
What are the key properties of 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol?
3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol has a molecular weight of 251.08 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(hydroxymethyl)furan-2-yl]propane-1,2-diol is sourced from PubChem (CID 171861403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).