2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol

C10H22Br2O6 — CID 157283280

IUPAC2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CBr.OCC(CO)(CO)CBr
InChIInChI=1S/2C5H11BrO3/c2*6-1-5(2-7,3-8)4-9/h2*7-9H,1-4H2
InChIKeyAZXRVOCCIHXZDZ-UHFFFAOYSA-N
MW398.09 g/mol
LogP-1.31
Rot. Bonds8

About 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol

2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 157283280) has the molecular formula C10H22Br2O6 and a molecular weight of 398.09 g/mol. Its IUPAC name is 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID157283280
Molecular FormulaC10H22Br2O6
Molecular Weight398.09 g/mol
Exact Mass395.98
IUPAC Name2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CBr.OCC(CO)(CO)CBr
InChIInChI=1S/2C5H11BrO3/c2*6-1-5(2-7,3-8)4-9/h2*7-9H,1-4H2
InChIKeyAZXRVOCCIHXZDZ-UHFFFAOYSA-N
XLogP-1.31
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
2-(bromomethyl)-2-ethylbutan-1-ol
CID 14105233
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol
CID 131713024
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
2,2-bis(bromomethyl)propane-1,3-diol;2-(chloromethyl)oxirane
CID 156595168
sodium;2,2-bis(hydroxymethyl)propane-1,3-diol;hydride
CID 173460114
3-bromo-2,2-difluoropropan-1-ol
CID 112756501
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
bromomethanol
CID 11708052
1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175726110

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol (CID 157283280) is 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)CBr.OCC(CO)(CO)CBr.
What is the InChIKey of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is AZXRVOCCIHXZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11BrO3/c2*6-1-5(2-7,3-8)4-9/h2*7-9H,1-4H2.
What are the key properties of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol?
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 398.09 g/mol, XLogP of -1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 157283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).