2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol

C10H21Br3O5 — CID 131713024

IUPAC2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol
SMILESCC(C)(C(O)Br)C(O)Br.OCC(CO)(CO)CBr
InChIInChI=1S/C5H10Br2O2.C5H11BrO3/c1-5(2,3(6)8)4(7)9;6-1-5(2-7,3-8)4-9/h3-4,8-9H,1-2H3;7-9H,1-4H2
InChIKeyDBSFOHHPRWIPGK-UHFFFAOYSA-N
MW460.99 g/mol
LogP0.78
Rot. Bonds6

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

2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol (PubChem CID 131713024) has the molecular formula C10H21Br3O5 and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol
PubChem CID131713024
Molecular FormulaC10H21Br3O5
Molecular Weight460.99 g/mol
Exact Mass457.89
IUPAC Name2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol
SMILESCC(C)(C(O)Br)C(O)Br.OCC(CO)(CO)CBr
InChIInChI=1S/C5H10Br2O2.C5H11BrO3/c1-5(2,3(6)8)4(7)9;6-1-5(2-7,3-8)4-9/h3-4,8-9H,1-2H3;7-9H,1-4H2
InChIKeyDBSFOHHPRWIPGK-UHFFFAOYSA-N
XLogP0.78
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
2-(bromomethyl)-2-ethylbutan-1-ol
CID 14105233
1-bromo-2,2-bis(bromomethyl)propane-1,3-diol
CID 87324034
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 14646171
1,3-dibromopropan-1-ol
CID 18177636
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)
CID 89183868
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
butane-1,2,3,4-tetrol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 18956858
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(3-methylbutane-1,1-diol)
CID 118407726

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol?
The IUPAC name of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol (CID 131713024) is 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol.
What is the SMILES notation for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol?
The canonical SMILES for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol is CC(C)(C(O)Br)C(O)Br.OCC(CO)(CO)CBr.
What is the InChIKey of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol?
The InChIKey is DBSFOHHPRWIPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.C5H11BrO3/c1-5(2,3(6)8)4(7)9;6-1-5(2-7,3-8)4-9/h3-4,8-9H,1-2H3;7-9H,1-4H2.
What are the key properties of 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol?
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol has a molecular weight of 460.99 g/mol, XLogP of 0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol;1,3-dibromo-2,2-dimethylpropane-1,3-diol is sourced from PubChem (CID 131713024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).