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

C4H9BrO3 — CID 163716432

IUPAC2-bromo-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(Br)(CO)CO
InChIInChI=1S/C4H9BrO3/c5-4(1-6,2-7)3-8/h6-8H,1-3H2
InChIKeyKNTPQUXEEMWCJT-UHFFFAOYSA-N
MW185.02 g/mol
LogP-0.90
Rot. Bonds3

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

2-bromo-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 163716432) has the molecular formula C4H9BrO3 and a molecular weight of 185.02 g/mol. Its IUPAC name is 2-bromo-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-bromo-2-(hydroxymethyl)propane-1,3-diol
PubChem CID163716432
Molecular FormulaC4H9BrO3
Molecular Weight185.02 g/mol
Exact Mass183.97
IUPAC Name2-bromo-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(Br)(CO)CO
InChIInChI=1S/C4H9BrO3/c5-4(1-6,2-7)3-8/h6-8H,1-3H2
InChIKeyKNTPQUXEEMWCJT-UHFFFAOYSA-N
XLogP-0.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.02
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-bromo-2-(hydroxymethyl)propane-1,3-diol (CID 163716432) is 2-bromo-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-bromo-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-bromo-2-(hydroxymethyl)propane-1,3-diol is OCC(Br)(CO)CO.
What is the InChIKey of 2-bromo-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is KNTPQUXEEMWCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO3/c5-4(1-6,2-7)3-8/h6-8H,1-3H2.
What are the key properties of 2-bromo-2-(hydroxymethyl)propane-1,3-diol?
2-bromo-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 185.02 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 163716432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).