4-bromo-3-(bromomethyl)butane-2,2-diol

C5H10Br2O2 — CID 88684948

IUPAC4-bromo-3-(bromomethyl)butane-2,2-diol
SMILESCC(O)(O)C(CBr)CBr
InChIInChI=1S/C5H10Br2O2/c1-5(8,9)4(2-6)3-7/h4,8-9H,2-3H2,1H3
InChIKeyRTVIMMSKUHMWEO-UHFFFAOYSA-N
MW261.94 g/mol
LogP1.09
Rot. Bonds3

About 4-bromo-3-(bromomethyl)butane-2,2-diol

4-bromo-3-(bromomethyl)butane-2,2-diol (PubChem CID 88684948) has the molecular formula C5H10Br2O2 and a molecular weight of 261.94 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)butane-2,2-diol.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)butane-2,2-diol
PubChem CID88684948
Molecular FormulaC5H10Br2O2
Molecular Weight261.94 g/mol
Exact Mass259.90
IUPAC Name4-bromo-3-(bromomethyl)butane-2,2-diol
SMILESCC(O)(O)C(CBr)CBr
InChIInChI=1S/C5H10Br2O2/c1-5(8,9)4(2-6)3-7/h4,8-9H,2-3H2,1H3
InChIKeyRTVIMMSKUHMWEO-UHFFFAOYSA-N
XLogP1.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.94
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)butane-2,2-diol?
The IUPAC name of 4-bromo-3-(bromomethyl)butane-2,2-diol (CID 88684948) is 4-bromo-3-(bromomethyl)butane-2,2-diol.
What is the SMILES notation for 4-bromo-3-(bromomethyl)butane-2,2-diol?
The canonical SMILES for 4-bromo-3-(bromomethyl)butane-2,2-diol is CC(O)(O)C(CBr)CBr.
What is the InChIKey of 4-bromo-3-(bromomethyl)butane-2,2-diol?
The InChIKey is RTVIMMSKUHMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2/c1-5(8,9)4(2-6)3-7/h4,8-9H,2-3H2,1H3.
What are the key properties of 4-bromo-3-(bromomethyl)butane-2,2-diol?
4-bromo-3-(bromomethyl)butane-2,2-diol has a molecular weight of 261.94 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)butane-2,2-diol is sourced from PubChem (CID 88684948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).