3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid

C13H9BrCl2N2O2 — CID 107792961

IUPAC3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid
SMILESNc1cccc(C(=O)O)c1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H9BrCl2N2O2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,17H2,(H,19,20)
InChIKeyWHMGSABPUNFUMB-UHFFFAOYSA-N
MW376.04 g/mol
LogP4.78
Rot. Bonds3

About 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid

3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid (PubChem CID 107792961) has the molecular formula C13H9BrCl2N2O2 and a molecular weight of 376.04 g/mol. Its IUPAC name is 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid
PubChem CID107792961
Molecular FormulaC13H9BrCl2N2O2
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid
SMILESNc1cccc(C(=O)O)c1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H9BrCl2N2O2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,17H2,(H,19,20)
InChIKeyWHMGSABPUNFUMB-UHFFFAOYSA-N
XLogP4.78
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.04
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid
CID 107791147
3-amino-2-(2-chloro-4-iodoanilino)benzoic acid
CID 107607626
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
5-amino-2-(4-bromo-2,3-dichloroanilino)-3-chlorobenzamide
CID 107792965
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzamide
CID 104725074
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
CID 112577948
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
4-amino-3-(4-bromo-2,3-dichloroanilino)benzamide
CID 107787000
2-(2-aminophenyl)-N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 107786724
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061
3-amino-2-(2-fluoro-5-methoxyanilino)benzoic acid
CID 115935321

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid?
The IUPAC name of 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid (CID 107792961) is 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid?
The canonical SMILES for 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid is Nc1cccc(C(=O)O)c1Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid?
The InChIKey is WHMGSABPUNFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,17H2,(H,19,20).
What are the key properties of 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid?
3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid has a molecular weight of 376.04 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid is sourced from PubChem (CID 107792961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).