3-(bromomethyl)-2,5-dimethylphenol

C9H11BrO — CID 130953581

IUPAC3-(bromomethyl)-2,5-dimethylphenol
SMILESCc1cc(O)c(C)c(CBr)c1
InChIInChI=1S/C9H11BrO/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4,11H,5H2,1-2H3
InChIKeyXMLAQQKYEDDJMQ-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.90
Rot. Bonds1

About 3-(bromomethyl)-2,5-dimethylphenol

3-(bromomethyl)-2,5-dimethylphenol (PubChem CID 130953581) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 3-(bromomethyl)-2,5-dimethylphenol.

Molecular Properties

Compound Name3-(bromomethyl)-2,5-dimethylphenol
PubChem CID130953581
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name3-(bromomethyl)-2,5-dimethylphenol
SMILESCc1cc(O)c(C)c(CBr)c1
InChIInChI=1S/C9H11BrO/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4,11H,5H2,1-2H3
InChIKeyXMLAQQKYEDDJMQ-UHFFFAOYSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-fluoro-2,5-dimethylbenzene
CID 131074450
ethane;3-fluoro-2,5-dimethylphenol
CID 142108626
1-(bromomethyl)-2,3-dichloro-5-methylbenzene
CID 130982496
4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one
CID 91394048
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
2-fluoro-3-(hydroxymethyl)-5-methylphenol
CID 117276057
2-(bromomethyl)-1,3-diethyl-5-methylbenzene
CID 66954706
3-bromo-1-(bromomethyl)-2,4,5-trimethylbenzene
CID 139922240
5-ethyl-4-methylbenzene-1,3-diol
CID 12815574
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
3-(2-aminopropyl)-2-chloro-5-methylphenol
CID 117288920
2-(2-chloro-3-hydroxy-5-methylphenyl)acetic acid
CID 117289539

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,5-dimethylphenol?
The IUPAC name of 3-(bromomethyl)-2,5-dimethylphenol (CID 130953581) is 3-(bromomethyl)-2,5-dimethylphenol.
What is the SMILES notation for 3-(bromomethyl)-2,5-dimethylphenol?
The canonical SMILES for 3-(bromomethyl)-2,5-dimethylphenol is Cc1cc(O)c(C)c(CBr)c1.
What is the InChIKey of 3-(bromomethyl)-2,5-dimethylphenol?
The InChIKey is XMLAQQKYEDDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c1-6-3-8(5-10)7(2)9(11)4-6/h3-4,11H,5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2,5-dimethylphenol?
3-(bromomethyl)-2,5-dimethylphenol has a molecular weight of 215.09 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,5-dimethylphenol is sourced from PubChem (CID 130953581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).