5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid

C13H9Br2ClN2O2 — CID 107194856

IUPAC5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cc(Br)ccc2Br)c(C(=O)O)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-6-1-2-9(15)11(3-6)18-12-8(13(19)20)4-7(17)5-10(12)16/h1-5,18H,17H2,(H,19,20)
InChIKeyUUXJLNWHYZMTGY-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.89
Rot. Bonds3

About 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid

5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid (PubChem CID 107194856) has the molecular formula C13H9Br2ClN2O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
PubChem CID107194856
Molecular FormulaC13H9Br2ClN2O2
Molecular Weight420.49 g/mol
Exact Mass417.87
IUPAC Name5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
SMILESNc1cc(Cl)c(Nc2cc(Br)ccc2Br)c(C(=O)O)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-6-1-2-9(15)11(3-6)18-12-8(13(19)20)4-7(17)5-10(12)16/h1-5,18H,17H2,(H,19,20)
InChIKeyUUXJLNWHYZMTGY-UHFFFAOYSA-N
XLogP4.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
CID 107193652
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
5-amino-2-(5-bromo-2-methoxyanilino)-3-chlorobenzamide
CID 107195194
5-amino-2-(4-bromo-2,3-dichloroanilino)-3-chlorobenzamide
CID 107792965
5-amino-2-(5-bromo-2-chloroanilino)benzoic acid
CID 55130714
5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723
5-amino-2-(2-bromo-4-chloroanilino)-3-chlorobenzamide
CID 107196396

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid (CID 107194856) is 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid is Nc1cc(Cl)c(Nc2cc(Br)ccc2Br)c(C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid?
The InChIKey is UUXJLNWHYZMTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O2/c14-6-1-2-9(15)11(3-6)18-12-8(13(19)20)4-7(17)5-10(12)16/h1-5,18H,17H2,(H,19,20).
What are the key properties of 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid?
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid is sourced from PubChem (CID 107194856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).