2-(bromomethyl)-3,5-dimethylbenzoic acid

C10H11BrO2 — CID 171024686

IUPAC2-(bromomethyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(CBr)c(C(=O)O)c1
InChIInChI=1S/C10H11BrO2/c1-6-3-7(2)9(5-11)8(4-6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyGEFWZOBYDMSUIT-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.90
Rot. Bonds2

About 2-(bromomethyl)-3,5-dimethylbenzoic acid

2-(bromomethyl)-3,5-dimethylbenzoic acid (PubChem CID 171024686) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-(bromomethyl)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3,5-dimethylbenzoic acid
PubChem CID171024686
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name2-(bromomethyl)-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(CBr)c(C(=O)O)c1
InChIInChI=1S/C10H11BrO2/c1-6-3-7(2)9(5-11)8(4-6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyGEFWZOBYDMSUIT-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
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

2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid
CID 171023579
bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
CID 139698646
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174745742
ethane;(2,4,6-trimethylphenyl)methanol
CID 143599991
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
CID 139698527

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(bromomethyl)-3,5-dimethylbenzoic acid (CID 171024686) is 2-(bromomethyl)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(bromomethyl)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(bromomethyl)-3,5-dimethylbenzoic acid is Cc1cc(C)c(CBr)c(C(=O)O)c1.
What is the InChIKey of 2-(bromomethyl)-3,5-dimethylbenzoic acid?
The InChIKey is GEFWZOBYDMSUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-3-7(2)9(5-11)8(4-6)10(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(bromomethyl)-3,5-dimethylbenzoic acid?
2-(bromomethyl)-3,5-dimethylbenzoic acid has a molecular weight of 243.10 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 171024686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).