5-amino-2-(2,4-dichlorophenoxy)benzoic acid

C13H9Cl2NO3 — CID 54888100

IUPAC5-amino-2-(2,4-dichlorophenoxy)benzoic acid
SMILESNc1ccc(Oc2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C13H9Cl2NO3/c14-7-1-3-12(10(15)5-7)19-11-4-2-8(16)6-9(11)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyTYDVCXBTSYBYHN-UHFFFAOYSA-N
MW298.12 g/mol
LogP4.07
Rot. Bonds3

About 5-amino-2-(2,4-dichlorophenoxy)benzoic acid

5-amino-2-(2,4-dichlorophenoxy)benzoic acid (PubChem CID 54888100) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is 5-amino-2-(2,4-dichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2,4-dichlorophenoxy)benzoic acid
PubChem CID54888100
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name5-amino-2-(2,4-dichlorophenoxy)benzoic acid
SMILESNc1ccc(Oc2ccc(Cl)cc2Cl)c(C(=O)O)c1
InChIInChI=1S/C13H9Cl2NO3/c14-7-1-3-12(10(15)5-7)19-11-4-2-8(16)6-9(11)13(17)18/h1-6H,16H2,(H,17,18)
InChIKeyTYDVCXBTSYBYHN-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-5-(2,4-dichlorophenoxy)terephthalic acid
CID 771613
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
2-amino-3-(2,4-dichlorophenoxy)benzoic acid
CID 113333260
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
2-amino-4-(2,4-dichlorophenoxy)benzoic acid
CID 113419891
5-amino-2-(2-chloro-4-methylphenoxy)benzamide
CID 62671488
4-amino-2-(2,4-dichlorophenyl)benzoic acid
CID 162623483
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
5-chloro-2-(2,3,5-trimethylphenoxy)benzoic acid
CID 63459993
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,4-dichlorophenoxy)benzoic acid?
The IUPAC name of 5-amino-2-(2,4-dichlorophenoxy)benzoic acid (CID 54888100) is 5-amino-2-(2,4-dichlorophenoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(2,4-dichlorophenoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(2,4-dichlorophenoxy)benzoic acid is Nc1ccc(Oc2ccc(Cl)cc2Cl)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2,4-dichlorophenoxy)benzoic acid?
The InChIKey is TYDVCXBTSYBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c14-7-1-3-12(10(15)5-7)19-11-4-2-8(16)6-9(11)13(17)18/h1-6H,16H2,(H,17,18).
What are the key properties of 5-amino-2-(2,4-dichlorophenoxy)benzoic acid?
5-amino-2-(2,4-dichlorophenoxy)benzoic 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 5-amino-2-(2,4-dichlorophenoxy)benzoic acid is sourced from PubChem (CID 54888100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).