5-bromocyclohexane-1,2,3-triol

C6H11BrO3 — CID 130020622

IUPAC5-bromocyclohexane-1,2,3-triol
SMILESOC1CC(Br)CC(O)C1O
InChIInChI=1S/C6H11BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3-6,8-10H,1-2H2
InChIKeyGHHOPJCDDUGPCW-UHFFFAOYSA-N
MW211.05 g/mol
LogP-0.37
Rot. Bonds

About 5-bromocyclohexane-1,2,3-triol

5-bromocyclohexane-1,2,3-triol (PubChem CID 130020622) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is 5-bromocyclohexane-1,2,3-triol.

Molecular Properties

Compound Name5-bromocyclohexane-1,2,3-triol
PubChem CID130020622
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Name5-bromocyclohexane-1,2,3-triol
SMILESOC1CC(Br)CC(O)C1O
InChIInChI=1S/C6H11BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3-6,8-10H,1-2H2
InChIKeyGHHOPJCDDUGPCW-UHFFFAOYSA-N
XLogP-0.37
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-cyclohexane-1,2,3,5-tetrol
CID 45102944
4-bromo-2,6-dichlorocyclohexan-1-ol
CID 44558065
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847
3-tert-butylcyclobutane-1,2-diol
CID 12791413
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
3-bromocyclobutane-1-carboxylate
CID 177065798
3,4,5-trihydroxycyclohexane-1-carboxylate
CID 153412779
(1S,2S,4S,5S)-cyclohexane-1,2,4,5-tetrol
CID 10855621
bicyclo[2.2.1]heptane-2,5,7-triol
CID 22290058
2-bromo-2,3,3a,7a-tetrahydro-1H-indene
CID 91335355
tricyclo[5.2.1.02,6]decane-3,4,9-triol
CID 13191206
1-bromo-3-methylcyclobutane
CID 14372773

Frequently Asked Questions

What is the IUPAC name of 5-bromocyclohexane-1,2,3-triol?
The IUPAC name of 5-bromocyclohexane-1,2,3-triol (CID 130020622) is 5-bromocyclohexane-1,2,3-triol.
What is the SMILES notation for 5-bromocyclohexane-1,2,3-triol?
The canonical SMILES for 5-bromocyclohexane-1,2,3-triol is OC1CC(Br)CC(O)C1O.
What is the InChIKey of 5-bromocyclohexane-1,2,3-triol?
The InChIKey is GHHOPJCDDUGPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3/c7-3-1-4(8)6(10)5(9)2-3/h3-6,8-10H,1-2H2.
What are the key properties of 5-bromocyclohexane-1,2,3-triol?
5-bromocyclohexane-1,2,3-triol has a molecular weight of 211.05 g/mol, XLogP of -0.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromocyclohexane-1,2,3-triol is sourced from PubChem (CID 130020622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).