1,2,2-tribromobutane-1,1-diol

C4H7Br3O2 — CID 118275929

IUPAC1,2,2-tribromobutane-1,1-diol
SMILESCCC(Br)(Br)C(O)(O)Br
InChIInChI=1S/C4H7Br3O2/c1-2-3(5,6)4(7,8)9/h8-9H,2H2,1H3
InChIKeyUCVXDHIEEWULEG-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.92
Rot. Bonds2

About 1,2,2-tribromobutane-1,1-diol

1,2,2-tribromobutane-1,1-diol (PubChem CID 118275929) has the molecular formula C4H7Br3O2 and a molecular weight of 326.81 g/mol. Its IUPAC name is 1,2,2-tribromobutane-1,1-diol.

Molecular Properties

Compound Name1,2,2-tribromobutane-1,1-diol
PubChem CID118275929
Molecular FormulaC4H7Br3O2
Molecular Weight326.81 g/mol
Exact Mass323.80
IUPAC Name1,2,2-tribromobutane-1,1-diol
SMILESCCC(Br)(Br)C(O)(O)Br
InChIInChI=1S/C4H7Br3O2/c1-2-3(5,6)4(7,8)9/h8-9H,2H2,1H3
InChIKeyUCVXDHIEEWULEG-UHFFFAOYSA-N
XLogP1.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.92
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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Related Compounds

Tribrombutylalkohol
CID 53938163
1,2-Dibromobutane-1,1-diol
CID 19915492
Propanediol dibromide
CID 87753649
1-Bromobutane-1,1-diol
CID 20474035
1,2,2,3-Tetrabromobutane-1,1-diol
CID 53994092
1,1,2,2-Tetrabromobutan-1-ol
CID 54074195
2,2-Dibromopropane-1,1,1-triol
CID 118275703
1,2,2-Tribromopropane-1,1-diol
CID 118275935
2,2,3-Tribromobutane-1,1,1-triol
CID 118276013
4,4,4-Tribromobutane-1,1,1-triol
CID 118276016
2,3,4-Tribromobutane-1,1,1-triol
CID 118276017
2,2-Dibromobutane-1,1,1-triol
CID 118276084

Frequently Asked Questions

What is the IUPAC name of 1,2,2-tribromobutane-1,1-diol?
The IUPAC name of 1,2,2-tribromobutane-1,1-diol (CID 118275929) is 1,2,2-tribromobutane-1,1-diol.
What is the SMILES notation for 1,2,2-tribromobutane-1,1-diol?
The canonical SMILES for 1,2,2-tribromobutane-1,1-diol is CCC(Br)(Br)C(O)(O)Br.
What is the InChIKey of 1,2,2-tribromobutane-1,1-diol?
The InChIKey is UCVXDHIEEWULEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br3O2/c1-2-3(5,6)4(7,8)9/h8-9H,2H2,1H3.
What are the key properties of 1,2,2-tribromobutane-1,1-diol?
1,2,2-tribromobutane-1,1-diol has a molecular weight of 326.81 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-tribromobutane-1,1-diol is sourced from PubChem (CID 118275929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).