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

C14H12BrNO3 — CID 54888290

IUPAC5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(N)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-8-2-4-13(11(15)6-8)19-12-5-3-9(16)7-10(12)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyXMPRCPCUVZOHHU-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.83
Rot. Bonds3

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

5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid (PubChem CID 54888290) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
PubChem CID54888290
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2ccc(N)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C14H12BrNO3/c1-8-2-4-13(11(15)6-8)19-12-5-3-9(16)7-10(12)14(17)18/h2-7H,16H2,1H3,(H,17,18)
InChIKeyXMPRCPCUVZOHHU-UHFFFAOYSA-N
XLogP3.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.83
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-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
5-amino-2-(2,5-dimethylphenoxy)benzamide
CID 61306658
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
5-amino-2-(2-chloro-4-methylphenoxy)benzamide
CID 62671488
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid?
The IUPAC name of 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid (CID 54888290) is 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid is Cc1ccc(Oc2ccc(N)cc2C(=O)O)c(Br)c1.
What is the InChIKey of 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid?
The InChIKey is XMPRCPCUVZOHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-8-2-4-13(11(15)6-8)19-12-5-3-9(16)7-10(12)14(17)18/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid?
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.83, 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-bromo-4-methylphenoxy)benzoic acid is sourced from PubChem (CID 54888290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).