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

C10H11BrO2 — CID 23134201

IUPAC4-bromo-2-ethyl-3-methylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-3-7-6(2)9(11)5-4-8(7)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyGXSGLTXRGHNQRU-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.02
Rot. Bonds2

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

4-bromo-2-ethyl-3-methylbenzoic acid (PubChem CID 23134201) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-2-ethyl-3-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-ethyl-3-methylbenzoic acid
PubChem CID23134201
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name4-bromo-2-ethyl-3-methylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-3-7-6(2)9(11)5-4-8(7)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyGXSGLTXRGHNQRU-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

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CID 66720477
7-bromo-1-ethylnaphthalene-2-carboxylic acid
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2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
CID 125468180
2-bromo-3,4-dimethylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-3-methylbenzoic acid?
The IUPAC name of 4-bromo-2-ethyl-3-methylbenzoic acid (CID 23134201) is 4-bromo-2-ethyl-3-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-ethyl-3-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-ethyl-3-methylbenzoic acid is CCc1c(C(=O)O)ccc(Br)c1C.
What is the InChIKey of 4-bromo-2-ethyl-3-methylbenzoic acid?
The InChIKey is GXSGLTXRGHNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-3-7-6(2)9(11)5-4-8(7)10(12)13/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-bromo-2-ethyl-3-methylbenzoic acid?
4-bromo-2-ethyl-3-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 4-bromo-2-ethyl-3-methylbenzoic acid is sourced from PubChem (CID 23134201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).