2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid

C15H13BrClNO2 — CID 104724463

IUPAC2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2cc(Cl)c(C)cc2Br)c1
InChIInChI=1S/C15H13BrClNO2/c1-8-3-4-10(15(19)20)13(5-8)18-14-7-12(17)9(2)6-11(14)16/h3-7,18H,1-2H3,(H,19,20)
InChIKeyKPNNOZFFYPEETI-UHFFFAOYSA-N
MW354.63 g/mol
LogP5.16
Rot. Bonds3

About 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid

2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid (PubChem CID 104724463) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
PubChem CID104724463
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2cc(Cl)c(C)cc2Br)c1
InChIInChI=1S/C15H13BrClNO2/c1-8-3-4-10(15(19)20)13(5-8)18-14-7-12(17)9(2)6-11(14)16/h3-7,18H,1-2H3,(H,19,20)
InChIKeyKPNNOZFFYPEETI-UHFFFAOYSA-N
XLogP5.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-5-chloro-4-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 104724456
2-amino-3-(2-bromo-5-chloro-4-methylanilino)benzoic acid
CID 104725056
N-(2-bromo-5-chloro-4-methylphenyl)-2,4-dimethylbenzamide
CID 104724000
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
2-(2-bromo-5-chloro-4-methylanilino)-4-chlorobenzenecarbothioamide
CID 104723833
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
2-N-(2-bromo-5-methylphenyl)-4,5-dichlorobenzene-1,2-diamine
CID 82761644
2-amino-4-(2-bromo-5-methylanilino)benzoic acid
CID 113419864
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid (CID 104724463) is 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Nc2cc(Cl)c(C)cc2Br)c1.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid?
The InChIKey is KPNNOZFFYPEETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-8-3-4-10(15(19)20)13(5-8)18-14-7-12(17)9(2)6-11(14)16/h3-7,18H,1-2H3,(H,19,20).
What are the key properties of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid?
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid has a molecular weight of 354.63 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid is sourced from PubChem (CID 104724463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).