4-bromo-2-(2-methylpropyl)benzoic acid

C11H13BrO2 — CID 24824351

IUPAC4-bromo-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrO2/c1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyLVXVONBHKAOETR-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.35
Rot. Bonds3

About 4-bromo-2-(2-methylpropyl)benzoic acid

4-bromo-2-(2-methylpropyl)benzoic acid (PubChem CID 24824351) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-methylpropyl)benzoic acid
PubChem CID24824351
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name4-bromo-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrO2/c1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)
InChIKeyLVXVONBHKAOETR-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
2,4-dibromobenzoic acid
CID 11896
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
5-bromo-2-(4-methylpentan-2-ylamino)benzoic acid
CID 114895457
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-bromo-2-(2-methylpropyl)benzoic acid (CID 24824351) is 4-bromo-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-methylpropyl)benzoic acid?
The InChIKey is LVXVONBHKAOETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7(2)5-8-6-9(12)3-4-10(8)11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14).
What are the key properties of 4-bromo-2-(2-methylpropyl)benzoic acid?
4-bromo-2-(2-methylpropyl)benzoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 24824351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).