2-bromo-3-ethyl-4-methylbenzoic acid

C10H11BrO2 — CID 123294230

IUPAC2-bromo-3-ethyl-4-methylbenzoic acid
SMILESCCc1c(C)ccc(C(=O)O)c1Br
InChIInChI=1S/C10H11BrO2/c1-3-7-6(2)4-5-8(9(7)11)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyOMSLADOWIWAFJG-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.02
Rot. Bonds2

About 2-bromo-3-ethyl-4-methylbenzoic acid

2-bromo-3-ethyl-4-methylbenzoic acid (PubChem CID 123294230) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-bromo-3-ethyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-ethyl-4-methylbenzoic acid
PubChem CID123294230
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name2-bromo-3-ethyl-4-methylbenzoic acid
SMILESCCc1c(C)ccc(C(=O)O)c1Br
InChIInChI=1S/C10H11BrO2/c1-3-7-6(2)4-5-8(9(7)11)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyOMSLADOWIWAFJG-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
7-bromo-1-ethylnaphthalene-2-carboxylic acid
CID 115057709
3-heptadecyl-4-methylphthalic acid
CID 69470656
2-bromo-3-ethylpyridine-4-carboxylic acid
CID 52911016

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-ethyl-4-methylbenzoic acid?
The IUPAC name of 2-bromo-3-ethyl-4-methylbenzoic acid (CID 123294230) is 2-bromo-3-ethyl-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-ethyl-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-ethyl-4-methylbenzoic acid is CCc1c(C)ccc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-ethyl-4-methylbenzoic acid?
The InChIKey is OMSLADOWIWAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-3-7-6(2)4-5-8(9(7)11)10(12)13/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-bromo-3-ethyl-4-methylbenzoic acid?
2-bromo-3-ethyl-4-methylbenzoic acid has a molecular weight of 243.10 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-ethyl-4-methylbenzoic acid is sourced from PubChem (CID 123294230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).