3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol

C10H13BrO4 — CID 171859840

IUPAC3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
SMILESOCc1cc(C(O)C(O)CBr)ccc1O
InChIInChI=1S/C10H13BrO4/c11-4-9(14)10(15)6-1-2-8(13)7(3-6)5-12/h1-3,9-10,12-15H,4-5H2
InChIKeyAMJUBTBRAFYUOA-UHFFFAOYSA-N
MW277.11 g/mol
LogP0.67
Rot. Bonds4

About 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol

3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol (PubChem CID 171859840) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
PubChem CID171859840
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
SMILESOCc1cc(C(O)C(O)CBr)ccc1O
InChIInChI=1S/C10H13BrO4/c11-4-9(14)10(15)6-1-2-8(13)7(3-6)5-12/h1-3,9-10,12-15H,4-5H2
InChIKeyAMJUBTBRAFYUOA-UHFFFAOYSA-N
XLogP0.67
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol
CID 83920807
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
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
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
4-[(1R)-2-azido-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 150755618

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol (CID 171859840) is 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol is OCc1cc(C(O)C(O)CBr)ccc1O.
What is the InChIKey of 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol?
The InChIKey is AMJUBTBRAFYUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4/c11-4-9(14)10(15)6-1-2-8(13)7(3-6)5-12/h1-3,9-10,12-15H,4-5H2.
What are the key properties of 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol?
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol has a molecular weight of 277.11 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 171859840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).