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

C10H11BrO2 — CID 165441298

IUPAC4-(bromomethyl)-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1CBr
InChIInChI=1S/C10H11BrO2/c1-6-4-9(10(12)13)7(2)3-8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyPUKPBUZRWBLYDA-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.90
Rot. Bonds2

About 4-(bromomethyl)-2,5-dimethylbenzoic acid

4-(bromomethyl)-2,5-dimethylbenzoic acid (PubChem CID 165441298) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-(bromomethyl)-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-2,5-dimethylbenzoic acid
PubChem CID165441298
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name4-(bromomethyl)-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1CBr
InChIInChI=1S/C10H11BrO2/c1-6-4-9(10(12)13)7(2)3-8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyPUKPBUZRWBLYDA-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

4-(bromomethyl)-5-methoxy-2-methylbenzoic acid
CID 91311963
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
CID 162313209
CID 162313209
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,5-dimethylbenzoic acid?
The IUPAC name of 4-(bromomethyl)-2,5-dimethylbenzoic acid (CID 165441298) is 4-(bromomethyl)-2,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(bromomethyl)-2,5-dimethylbenzoic acid?
The canonical SMILES for 4-(bromomethyl)-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)cc1CBr.
What is the InChIKey of 4-(bromomethyl)-2,5-dimethylbenzoic acid?
The InChIKey is PUKPBUZRWBLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-4-9(10(12)13)7(2)3-8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 4-(bromomethyl)-2,5-dimethylbenzoic acid?
4-(bromomethyl)-2,5-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 4-(bromomethyl)-2,5-dimethylbenzoic acid is sourced from PubChem (CID 165441298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).