3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid

C13H8Cl3NO3 — CID 115935660

IUPAC3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3NO3/c14-7-4-9(16)11(5-8(7)15)20-12-6(13(18)19)2-1-3-10(12)17/h1-5H,17H2,(H,18,19)
InChIKeyLFAJOFIIWLCPNG-UHFFFAOYSA-N
MW332.57 g/mol
LogP4.72
Rot. Bonds3

About 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid

3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid (PubChem CID 115935660) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
PubChem CID115935660
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Name3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid
SMILESNc1cccc(C(=O)O)c1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H8Cl3NO3/c14-7-4-9(16)11(5-8(7)15)20-12-6(13(18)19)2-1-3-10(12)17/h1-5H,17H2,(H,18,19)
InChIKeyLFAJOFIIWLCPNG-UHFFFAOYSA-N
XLogP4.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
3-amino-2-(5-bromo-2-chlorophenoxy)benzoic acid
CID 112579858
3-amino-2-(4-bromo-2,5-dichlorophenoxy)benzamide
CID 107659948
3-amino-2-aminooxybenzoic acid
CID 54335840
3-methyl-2-(2,4,5-trichlorophenoxy)aniline
CID 113333818
3-amino-2-(2-iodophenoxy)benzoic acid
CID 112579765
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
3-amino-2-(4-bromo-2-chlorophenoxy)benzamide
CID 112579736
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(3-methylphenoxy)benzoic acid
CID 112579601
3-amino-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzoic acid
CID 107744126
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid?
The IUPAC name of 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid (CID 115935660) is 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid.
What is the SMILES notation for 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid?
The canonical SMILES for 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid is Nc1cccc(C(=O)O)c1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid?
The InChIKey is LFAJOFIIWLCPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c14-7-4-9(16)11(5-8(7)15)20-12-6(13(18)19)2-1-3-10(12)17/h1-5H,17H2,(H,18,19).
What are the key properties of 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid?
3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid has a molecular weight of 332.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4,5-trichlorophenoxy)benzoic acid is sourced from PubChem (CID 115935660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).