3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde

C9H11BrO4 — CID 171891436

IUPAC3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C(O)C(O)CCBr
InChIInChI=1S/C9H11BrO4/c10-3-1-7(12)9(13)6-2-4-14-8(6)5-11/h2,4-5,7,9,12-13H,1,3H2
InChIKeySIXTYFNJSLBGOU-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.27
Rot. Bonds5

About 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde

3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde (PubChem CID 171891436) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
PubChem CID171891436
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
SMILESO=Cc1occc1C(O)C(O)CCBr
InChIInChI=1S/C9H11BrO4/c10-3-1-7(12)9(13)6-2-4-14-8(6)5-11/h2,4-5,7,9,12-13H,1,3H2
InChIKeySIXTYFNJSLBGOU-UHFFFAOYSA-N
XLogP1.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde (CID 171891436) is 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde is O=Cc1occc1C(O)C(O)CCBr.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde?
The InChIKey is SIXTYFNJSLBGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c10-3-1-7(12)9(13)6-2-4-14-8(6)5-11/h2,4-5,7,9,12-13H,1,3H2.
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde?
3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde has a molecular weight of 263.09 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde is sourced from PubChem (CID 171891436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).