2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid

C15H11BrO4 — CID 150599445

IUPAC2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccc(Br)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11BrO4/c1-8-6-11(14(17)18)13(12(7-8)15(19)20)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyIRNXNFKSUCFJBN-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.82
Rot. Bonds3

About 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid

2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150599445) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID150599445
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(-c2ccc(Br)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H11BrO4/c1-8-6-11(14(17)18)13(12(7-8)15(19)20)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyIRNXNFKSUCFJBN-UHFFFAOYSA-N
XLogP3.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-methylphenyl)benzene
CID 132604288
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
6-(4-bromophenyl)-2,5-dimethylpyridine-3-carboxylic acid
CID 112562057
5-bromo-2-(4-bromophenyl)benzoic acid;hydrochloride
CID 138584228
1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 170035579
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid
CID 174888275
2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 150412347
3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
CID 144689894
CID 144689894

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid (CID 150599445) is 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)c(-c2ccc(Br)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is IRNXNFKSUCFJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-8-6-11(14(17)18)13(12(7-8)15(19)20)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid?
2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 335.15 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150599445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).