3,3,3-tribromopropane-1,1,1-triol

C3H5Br3O3 — CID 118275735

IUPAC3,3,3-tribromopropane-1,1,1-triol
SMILESOC(O)(O)CC(Br)(Br)Br
InChIInChI=1S/C3H5Br3O3/c4-2(5,6)1-3(7,8)9/h7-9H,1H2
InChIKeyOCORITBPUXVVLF-UHFFFAOYSA-N
MW328.78 g/mol
LogP0.85
Rot. Bonds1

About 3,3,3-tribromopropane-1,1,1-triol

3,3,3-tribromopropane-1,1,1-triol (PubChem CID 118275735) has the molecular formula C3H5Br3O3 and a molecular weight of 328.78 g/mol. Its IUPAC name is 3,3,3-tribromopropane-1,1,1-triol.

Molecular Properties

Compound Name3,3,3-tribromopropane-1,1,1-triol
PubChem CID118275735
Molecular FormulaC3H5Br3O3
Molecular Weight328.78 g/mol
Exact Mass325.78
IUPAC Name3,3,3-tribromopropane-1,1,1-triol
SMILESOC(O)(O)CC(Br)(Br)Br
InChIInChI=1S/C3H5Br3O3/c4-2(5,6)1-3(7,8)9/h7-9H,1H2
InChIKeyOCORITBPUXVVLF-UHFFFAOYSA-N
XLogP0.85
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,3,3-tribromopropane-1,1,1-triol?
The IUPAC name of 3,3,3-tribromopropane-1,1,1-triol (CID 118275735) is 3,3,3-tribromopropane-1,1,1-triol.
What is the SMILES notation for 3,3,3-tribromopropane-1,1,1-triol?
The canonical SMILES for 3,3,3-tribromopropane-1,1,1-triol is OC(O)(O)CC(Br)(Br)Br.
What is the InChIKey of 3,3,3-tribromopropane-1,1,1-triol?
The InChIKey is OCORITBPUXVVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Br3O3/c4-2(5,6)1-3(7,8)9/h7-9H,1H2.
What are the key properties of 3,3,3-tribromopropane-1,1,1-triol?
3,3,3-tribromopropane-1,1,1-triol has a molecular weight of 328.78 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-tribromopropane-1,1,1-triol is sourced from PubChem (CID 118275735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).