3-amino-4-(4-bromo-3-chloroanilino)benzoic acid

C13H10BrClN2O2 — CID 107615647

IUPAC3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2/c14-9-3-2-8(6-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,16H2,(H,18,19)
InChIKeyMUFKSSWYLACKLM-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.13
Rot. Bonds3

About 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid

3-amino-4-(4-bromo-3-chloroanilino)benzoic acid (PubChem CID 107615647) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
PubChem CID107615647
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O2/c14-9-3-2-8(6-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,16H2,(H,18,19)
InChIKeyMUFKSSWYLACKLM-UHFFFAOYSA-N
XLogP4.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.13
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-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
CID 107618551
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
3-amino-4-(2,5-dichloroanilino)benzoic acid
CID 54888772
6-(4-bromo-3-chloroanilino)pyridine-3-carboxylic acid
CID 107613303
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
5-amino-6-(4-bromo-3-chloroanilino)pyridine-2-carboxylic acid
CID 107615648
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
N-(2-amino-4-chlorophenyl)-4-bromo-3-chlorobenzamide
CID 81290030
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
3-amino-4-(3,4-dichloroanilino)-N-propylbenzamide
CID 100628453

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid?
The IUPAC name of 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid (CID 107615647) is 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid is Nc1cc(C(=O)O)ccc1Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid?
The InChIKey is MUFKSSWYLACKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-9-3-2-8(6-10(9)15)17-12-4-1-7(13(18)19)5-11(12)16/h1-6,17H,16H2,(H,18,19).
What are the key properties of 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid?
3-amino-4-(4-bromo-3-chloroanilino)benzoic acid has a molecular weight of 341.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-3-chloroanilino)benzoic acid is sourced from PubChem (CID 107615647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).