2-(2-bromoethyl)propane-1,2,3-triol

C5H11BrO3 — CID 87362264

IUPAC2-(2-bromoethyl)propane-1,2,3-triol
SMILESOCC(O)(CO)CCBr
InChIInChI=1S/C5H11BrO3/c6-2-1-5(9,3-7)4-8/h7-9H,1-4H2
InChIKeyLLHAKWLRJIITIN-UHFFFAOYSA-N
MW199.04 g/mol
LogP-0.51
Rot. Bonds4

About 2-(2-bromoethyl)propane-1,2,3-triol

2-(2-bromoethyl)propane-1,2,3-triol (PubChem CID 87362264) has the molecular formula C5H11BrO3 and a molecular weight of 199.04 g/mol. Its IUPAC name is 2-(2-bromoethyl)propane-1,2,3-triol.

Molecular Properties

Compound Name2-(2-bromoethyl)propane-1,2,3-triol
PubChem CID87362264
Molecular FormulaC5H11BrO3
Molecular Weight199.04 g/mol
Exact Mass197.99
IUPAC Name2-(2-bromoethyl)propane-1,2,3-triol
SMILESOCC(O)(CO)CCBr
InChIInChI=1S/C5H11BrO3/c6-2-1-5(9,3-7)4-8/h7-9H,1-4H2
InChIKeyLLHAKWLRJIITIN-UHFFFAOYSA-N
XLogP-0.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.04
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(hydroxymethyl)pentane-1,2,5-triol
CID 175523236
1-bromopentane-3,3-diol
CID 141205989
2-(hydroxymethyl)heptane-1,2,5-triol
CID 54191121
2-(2-phenylethyl)propane-1,2,3-triol
CID 67654093
ethane-1,1,1,2-tetrol
CID 22259953
5-bromo-2,2,3,3-tetrahydroxypentanoic acid
CID 123306357
2-butyltetradecane-1,2-diol
CID 88924076
bromomethanol
CID 11708052
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
1,5-dibromo-3,3-dimethylpentane
CID 12842710
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
1,5-dibromo-3-(2-bromoethyl)-3-methylpentane
CID 13088376

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)propane-1,2,3-triol?
The IUPAC name of 2-(2-bromoethyl)propane-1,2,3-triol (CID 87362264) is 2-(2-bromoethyl)propane-1,2,3-triol.
What is the SMILES notation for 2-(2-bromoethyl)propane-1,2,3-triol?
The canonical SMILES for 2-(2-bromoethyl)propane-1,2,3-triol is OCC(O)(CO)CCBr.
What is the InChIKey of 2-(2-bromoethyl)propane-1,2,3-triol?
The InChIKey is LLHAKWLRJIITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO3/c6-2-1-5(9,3-7)4-8/h7-9H,1-4H2.
What are the key properties of 2-(2-bromoethyl)propane-1,2,3-triol?
2-(2-bromoethyl)propane-1,2,3-triol has a molecular weight of 199.04 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)propane-1,2,3-triol is sourced from PubChem (CID 87362264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).