2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde

C11H13BrO4 — CID 171891883

IUPAC2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C(O)C(O)CCBr
InChIInChI=1S/C11H13BrO4/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,6,10-11,14-16H,4-5H2
InChIKeyHBPUWDQYCHJBBA-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.38
Rot. Bonds5

About 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde

2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde (PubChem CID 171891883) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
PubChem CID171891883
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
SMILESO=Cc1c(O)cccc1C(O)C(O)CCBr
InChIInChI=1S/C11H13BrO4/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,6,10-11,14-16H,4-5H2
InChIKeyHBPUWDQYCHJBBA-UHFFFAOYSA-N
XLogP1.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.38
H-Bond Donors ≤ 53
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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Related Compounds

2-hydroxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817732
2-(3-chloro-1,2-dihydroxypropyl)-6-hydroxybenzaldehyde
CID 171861908
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-(4-bromo-1,2-dihydroxybutyl)furan-2-carbaldehyde
CID 171891436
2-(difluoromethyl)-6-hydroxybenzaldehyde
CID 84654276
2-hydroxy-6-propan-2-ylbenzaldehyde
CID 45096217
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892121
4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
CID 171892180
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
2-(4-bromobut-1-enyl)-6-hydroxybenzaldehyde
CID 170497308

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde?
The IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde (CID 171891883) is 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde?
The canonical SMILES for 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde is O=Cc1c(O)cccc1C(O)C(O)CCBr.
What is the InChIKey of 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde?
The InChIKey is HBPUWDQYCHJBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c12-5-4-10(15)11(16)7-2-1-3-9(14)8(7)6-13/h1-3,6,10-11,14-16H,4-5H2.
What are the key properties of 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde?
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde has a molecular weight of 289.12 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde is sourced from PubChem (CID 171891883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).