(4-bromo-2,6-dimethylphenyl)methanediol

C9H11BrO2 — CID 21336315

IUPAC(4-bromo-2,6-dimethylphenyl)methanediol
SMILESCc1cc(Br)cc(C)c1C(O)O
InChIInChI=1S/C9H11BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,9,11-12H,1-2H3
InChIKeyUBRJIXNXWOKROI-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.05
Rot. Bonds1

About (4-bromo-2,6-dimethylphenyl)methanediol

(4-bromo-2,6-dimethylphenyl)methanediol (PubChem CID 21336315) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl)methanediol.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl)methanediol
PubChem CID21336315
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name(4-bromo-2,6-dimethylphenyl)methanediol
SMILESCc1cc(Br)cc(C)c1C(O)O
InChIInChI=1S/C9H11BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,9,11-12H,1-2H3
InChIKeyUBRJIXNXWOKROI-UHFFFAOYSA-N
XLogP2.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2,6-dimethylphenyl)-2,3-dihydroxypropanoic acid
CID 170825075
(3,5-dibromophenyl)-(2,4,6-trimethylphenyl)methanol
CID 107980714
1-(4-bromo-2,6-dimethylphenyl)ethyl carbamate
CID 174572211
2,5-dibromo-3-methylphenol
CID 84807682
(2R)-1-(4-bromo-2,6-dimethylanilino)propan-2-ol
CID 106931818
(3-bromo-5-methylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879416
(3,5-dibromophenyl)-(2,3,4,5,6-pentamethylphenyl)methanol
CID 107980708
1,3,5-tribromo-2-[1-(2,4,6-tribromophenyl)ethyl]benzene
CID 139670276
2-(5-bromo-2-fluoro-3-methylphenyl)-2-hydroxyacetic acid
CID 83403424
2-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387
(1R)-1-[3-bromo-5-[(1R)-1-hydroxyethyl]phenyl]ethanol
CID 101105298
4-bromo-1-hydroxysulfanyl-2-methylbenzene
CID 175413472

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl)methanediol?
The IUPAC name of (4-bromo-2,6-dimethylphenyl)methanediol (CID 21336315) is (4-bromo-2,6-dimethylphenyl)methanediol.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl)methanediol?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl)methanediol is Cc1cc(Br)cc(C)c1C(O)O.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl)methanediol?
The InChIKey is UBRJIXNXWOKROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,9,11-12H,1-2H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl)methanediol?
(4-bromo-2,6-dimethylphenyl)methanediol has a molecular weight of 231.09 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl)methanediol is sourced from PubChem (CID 21336315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).