2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid

C11H13BrO2 — CID 176900475

IUPAC2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
SMILESCc1cc(CCBr)ccc1CC(=O)O
InChIInChI=1S/C11H13BrO2/c1-8-6-9(4-5-12)2-3-10(8)7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyJUFSHJRXJPLUOL-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds4

About 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid

2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid (PubChem CID 176900475) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
PubChem CID176900475
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
SMILESCc1cc(CCBr)ccc1CC(=O)O
InChIInChI=1S/C11H13BrO2/c1-8-6-9(4-5-12)2-3-10(8)7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyJUFSHJRXJPLUOL-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.56
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-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
4-(2-bromoethyl)-1-chloro-2-methylbenzene
CID 70098865
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
CID 131401684
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-[2-fluoro-4-(2-methyl-4-propylphenyl)phenyl]acetic acid
CID 143366044
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid (CID 176900475) is 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid is Cc1cc(CCBr)ccc1CC(=O)O.
What is the InChIKey of 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid?
The InChIKey is JUFSHJRXJPLUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-6-9(4-5-12)2-3-10(8)7-11(13)14/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid?
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid has a molecular weight of 257.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid is sourced from PubChem (CID 176900475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).