2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid

C14H12BrNO4 — CID 104708170

IUPAC2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(N)c(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-8-3-5-13(11(15)7-8)20-9-2-4-12(16)10(6-9)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyOYYCVMUOWNPIQD-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.53
Rot. Bonds4

About 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid

2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid (PubChem CID 104708170) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
PubChem CID104708170
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2ccc(N)c(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C14H12BrNO4/c1-19-8-3-5-13(11(15)7-8)20-9-2-4-12(16)10(6-9)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyOYYCVMUOWNPIQD-UHFFFAOYSA-N
XLogP3.53
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 104613341
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
5-amino-6-(2-bromo-4-methoxyphenoxy)pyridine-2-carboxamide
CID 114409213
2-(2-bromo-4-methoxyphenoxy)-3-chloropyridine-4-carboxylic acid
CID 107063613
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
2-amino-5-methoxybenzamide;ethane
CID 142071126
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid?
The IUPAC name of 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid (CID 104708170) is 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid?
The canonical SMILES for 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid is COc1ccc(Oc2ccc(N)c(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid?
The InChIKey is OYYCVMUOWNPIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-19-8-3-5-13(11(15)7-8)20-9-2-4-12(16)10(6-9)14(17)18/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid?
2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 104708170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).