3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid

C13H9BrClNO3 — CID 112579858

IUPAC3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C13H9BrClNO3/c14-7-4-5-9(15)11(6-7)19-12-8(13(17)18)2-1-3-10(12)16/h1-6H,16H2,(H,17,18)
InChIKeyGJARDIUREZOBDU-UHFFFAOYSA-N
MW342.58 g/mol
LogP4.18
Rot. Bonds3

About 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid

3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid (PubChem CID 112579858) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid
PubChem CID112579858
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1Oc1cc(Br)ccc1Cl
InChIInChI=1S/C13H9BrClNO3/c14-7-4-5-9(15)11(6-7)19-12-8(13(17)18)2-1-3-10(12)16/h1-6H,16H2,(H,17,18)
InChIKeyGJARDIUREZOBDU-UHFFFAOYSA-N
XLogP4.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
CID 115935660
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
3-amino-2-(4-bromo-2-chlorophenoxy)benzamide
CID 112579736
3-amino-2-(4-bromo-2,5-dichlorophenoxy)benzamide
CID 107659948
3-amino-2-(2-iodophenoxy)benzoic acid
CID 112579765
2-(5-bromo-2-chlorophenoxy)-3-chloropyridine-4-carboxylic acid
CID 107063534
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
3-amino-2-aminooxybenzoic acid
CID 54335840
4-(5-bromo-2-chlorophenoxy)-6-methylpyridine-3-carboxylic acid
CID 81225762
2-(5-bromo-2-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 114034139
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid?
The IUPAC name of 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid (CID 112579858) is 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid is Nc1cccc(C(=O)O)c1Oc1cc(Br)ccc1Cl.
What is the InChIKey of 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid?
The InChIKey is GJARDIUREZOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c14-7-4-5-9(15)11(6-7)19-12-8(13(17)18)2-1-3-10(12)16/h1-6H,16H2,(H,17,18).
What are the key properties of 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid?
3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid has a molecular weight of 342.58 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid is sourced from PubChem (CID 112579858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).