4-bromo-2-iodobutane-1,3-diol

C4H8BrIO2 — CID 57064895

IUPAC4-bromo-2-iodobutane-1,3-diol
SMILESOCC(I)C(O)CBr
InChIInChI=1S/C4H8BrIO2/c5-1-4(8)3(6)2-7/h3-4,7-8H,1-2H2
InChIKeyAOWDNKIVPUFILK-UHFFFAOYSA-N
MW294.91 g/mol
LogP0.54
Rot. Bonds3

About 4-bromo-2-iodobutane-1,3-diol

4-bromo-2-iodobutane-1,3-diol (PubChem CID 57064895) has the molecular formula C4H8BrIO2 and a molecular weight of 294.91 g/mol. Its IUPAC name is 4-bromo-2-iodobutane-1,3-diol.

Molecular Properties

Compound Name4-bromo-2-iodobutane-1,3-diol
PubChem CID57064895
Molecular FormulaC4H8BrIO2
Molecular Weight294.91 g/mol
Exact Mass293.88
IUPAC Name4-bromo-2-iodobutane-1,3-diol
SMILESOCC(I)C(O)CBr
InChIInChI=1S/C4H8BrIO2/c5-1-4(8)3(6)2-7/h3-4,7-8H,1-2H2
InChIKeyAOWDNKIVPUFILK-UHFFFAOYSA-N
XLogP0.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.91
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-iodopentane-1,3-diol
CID 100997692
2,3-diiodobutane-1,4-diol
CID 134177181
(2S,3R,4S)-5-bromopentane-1,2,3,4-tetrol
CID 101009781
(2R,3S)-4-bromo-2-methylbutane-1,3-diol
CID 132937045
(2R,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
CID 6713087
2,3,4,6-tetrabromohexane-1,5-diol
CID 88523634
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobutane-1,3-diol
CID 102271148
1-iodoethanol;propane-1,2,3-triol
CID 175431347
1,3,5,6-tetrabromohexane-2,4-diol
CID 619017
1-bromopropan-2-ol
CID 29740
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
magnesium;propane-1,2,3-triol;dihydroxide
CID 159793120

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-iodobutane-1,3-diol?
The IUPAC name of 4-bromo-2-iodobutane-1,3-diol (CID 57064895) is 4-bromo-2-iodobutane-1,3-diol.
What is the SMILES notation for 4-bromo-2-iodobutane-1,3-diol?
The canonical SMILES for 4-bromo-2-iodobutane-1,3-diol is OCC(I)C(O)CBr.
What is the InChIKey of 4-bromo-2-iodobutane-1,3-diol?
The InChIKey is AOWDNKIVPUFILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrIO2/c5-1-4(8)3(6)2-7/h3-4,7-8H,1-2H2.
What are the key properties of 4-bromo-2-iodobutane-1,3-diol?
4-bromo-2-iodobutane-1,3-diol has a molecular weight of 294.91 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-iodobutane-1,3-diol is sourced from PubChem (CID 57064895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).