4-bromo-5-ethylphthalic acid

C10H9BrO4 — CID 91027917

IUPAC4-bromo-5-ethylphthalic acid
SMILESCCc1cc(C(=O)O)c(C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO4/c1-2-5-3-6(9(12)13)7(10(14)15)4-8(5)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyLICQVPZOIPYNPD-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.41
Rot. Bonds3

About 4-bromo-5-ethylphthalic acid

4-bromo-5-ethylphthalic acid (PubChem CID 91027917) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 4-bromo-5-ethylphthalic acid.

Molecular Properties

Compound Name4-bromo-5-ethylphthalic acid
PubChem CID91027917
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name4-bromo-5-ethylphthalic acid
SMILESCCc1cc(C(=O)O)c(C(=O)O)cc1Br
InChIInChI=1S/C10H9BrO4/c1-2-5-3-6(9(12)13)7(10(14)15)4-8(5)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyLICQVPZOIPYNPD-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
3,5-dibromo-4-ethyl-2-hydroxybenzoic acid
CID 118470102
5-bromo-4-(carboxymethyl)-2-methoxybenzoic acid
CID 67529429
1-(5-bromo-4-ethyl-2-hydroxyphenyl)-2-methylpropan-1-one
CID 83903585
4,5-dibutylphthalic acid
CID 57316661
2-amino-5-bromo-4-(hydroxymethyl)benzoic acid
CID 142181531
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
5-bromo-2-chloro-3-ethylbenzoic acid
CID 20977666
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethylphthalic acid?
The IUPAC name of 4-bromo-5-ethylphthalic acid (CID 91027917) is 4-bromo-5-ethylphthalic acid.
What is the SMILES notation for 4-bromo-5-ethylphthalic acid?
The canonical SMILES for 4-bromo-5-ethylphthalic acid is CCc1cc(C(=O)O)c(C(=O)O)cc1Br.
What is the InChIKey of 4-bromo-5-ethylphthalic acid?
The InChIKey is LICQVPZOIPYNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-2-5-3-6(9(12)13)7(10(14)15)4-8(5)11/h3-4H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-bromo-5-ethylphthalic acid?
4-bromo-5-ethylphthalic acid has a molecular weight of 273.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethylphthalic acid is sourced from PubChem (CID 91027917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).