1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol

C5H11BrO4 — CID 14646171

IUPAC1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)C(O)Br
InChIInChI=1S/C5H11BrO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3H2
InChIKeyCLSWNOZPSMGGNB-UHFFFAOYSA-N
MW215.04 g/mol
LogP-1.34
Rot. Bonds4

About 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol

1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 14646171) has the molecular formula C5H11BrO4 and a molecular weight of 215.04 g/mol. Its IUPAC name is 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID14646171
Molecular FormulaC5H11BrO4
Molecular Weight215.04 g/mol
Exact Mass213.98
IUPAC Name1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)C(O)Br
InChIInChI=1S/C5H11BrO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3H2
InChIKeyCLSWNOZPSMGGNB-UHFFFAOYSA-N
XLogP-1.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-1.34
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-bromo-2,2-bis(bromomethyl)propane-1,3-diol
CID 87324034
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
2,2-bis(hydroxymethyl)pentane-1,3-diol
CID 23108303
2,2-bis(dibromomethyl)propane-1,3-diol
CID 139758036
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol
CID 131713024
1-ethoxy-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 135188098
2,2-diethylhexane-1,3-diol
CID 19373836
2-(aminomethyl)-2-(hydroxymethyl)pentane-1,3-diol
CID 54221032
1,3-dibromo-2-[[3-bromo-2,2-bis[bromo(hydroxy)methyl]-3-hydroxypropoxy]methyl]-2-[bromo(hydroxy)methyl]propane-1,3-diol
CID 139971933
2-(hydroxymethyl)-3-methyl-2-prop-2-enylbutane-1,4-diol
CID 87261252
1,3-dibromopropan-1-ol
CID 18177636
lithium;1-bromo-2,2,2-trifluoroethanol;hydride
CID 175003537

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 14646171) is 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)C(O)Br.
What is the InChIKey of 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is CLSWNOZPSMGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO4/c6-4(10)5(1-7,2-8)3-9/h4,7-10H,1-3H2.
What are the key properties of 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol?
1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 215.04 g/mol, XLogP of -1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 14646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).