3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol

C10H12BrClO3 — CID 171859874

IUPAC3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
SMILESCc1cc(Cl)cc(C(O)C(O)CBr)c1O
InChIInChI=1S/C10H12BrClO3/c1-5-2-6(12)3-7(9(5)14)10(15)8(13)4-11/h2-3,8,10,13-15H,4H2,1H3
InChIKeyKVPZDCIUUQIMLV-UHFFFAOYSA-N
MW295.56 g/mol
LogP2.14
Rot. Bonds3

About 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol

3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol (PubChem CID 171859874) has the molecular formula C10H12BrClO3 and a molecular weight of 295.56 g/mol. Its IUPAC name is 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
PubChem CID171859874
Molecular FormulaC10H12BrClO3
Molecular Weight295.56 g/mol
Exact Mass293.97
IUPAC Name3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol
SMILESCc1cc(Cl)cc(C(O)C(O)CBr)c1O
InChIInChI=1S/C10H12BrClO3/c1-5-2-6(12)3-7(9(5)14)10(15)8(13)4-11/h2-3,8,10,13-15H,4H2,1H3
InChIKeyKVPZDCIUUQIMLV-UHFFFAOYSA-N
XLogP2.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 52.14
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

2-[(1S,2R)-1-amino-2-hydroxybutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171271266
2-(5-chloro-2-hydroxy-3-methylphenyl)-2-hydroxyacetic acid
CID 117308561
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
3-bromo-1-(4-chloro-3,5-dimethylphenyl)propane-1,2-diol
CID 171859812
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
CID 171859575
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol (CID 171859874) is 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol is Cc1cc(Cl)cc(C(O)C(O)CBr)c1O.
What is the InChIKey of 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol?
The InChIKey is KVPZDCIUUQIMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO3/c1-5-2-6(12)3-7(9(5)14)10(15)8(13)4-11/h2-3,8,10,13-15H,4H2,1H3.
What are the key properties of 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol?
3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol has a molecular weight of 295.56 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloro-2-hydroxy-3-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171859874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).