3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid

C13H9Cl2NO3 — CID 125468152

IUPAC3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid
SMILESNc1cc(Cl)ccc1Oc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C13H9Cl2NO3/c14-7-4-5-10(9(16)6-7)19-11-3-1-2-8(12(11)15)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyCSARESJKGBYFJY-UHFFFAOYSA-N
MW298.12 g/mol
LogP4.07
Rot. Bonds3

About 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid

3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid (PubChem CID 125468152) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid
PubChem CID125468152
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid
SMILESNc1cc(Cl)ccc1Oc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C13H9Cl2NO3/c14-7-4-5-10(9(16)6-7)19-11-3-1-2-8(12(11)15)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyCSARESJKGBYFJY-UHFFFAOYSA-N
XLogP4.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 54.07
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

2-amino-3-(2,4-dichlorophenoxy)benzoic acid
CID 113333260
2-(2-amino-4-chlorophenoxy)phenol
CID 130156009
2-amino-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
N-[3-(2-amino-4-chlorophenoxy)phenyl]acetamide
CID 26189302
2-(2-amino-5-chlorophenoxy)benzamide
CID 113315871
2-amino-3-(3,5-dichlorophenoxy)benzoic acid
CID 115547178
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
2-amino-6-(2,3-dichlorophenoxy)-3-fluorobenzoic acid
CID 83214912
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872
methyl 3-(2-amino-4-chlorophenoxy)benzoate
CID 26189305
2-amino-4-(2,4-dichlorophenoxy)benzoic acid
CID 113419891
5-chloro-2-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 63652911

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid?
The IUPAC name of 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid (CID 125468152) is 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid.
What is the SMILES notation for 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid?
The canonical SMILES for 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid is Nc1cc(Cl)ccc1Oc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid?
The InChIKey is CSARESJKGBYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c14-7-4-5-10(9(16)6-7)19-11-3-1-2-8(12(11)15)13(17)18/h1-6H,16H2,(H,17,18).
What are the key properties of 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid?
3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid has a molecular weight of 298.12 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenoxy)-2-chlorobenzoic acid is sourced from PubChem (CID 125468152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).