2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid

C14H10I3NO3 — CID 104825421

IUPAC2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid
SMILESNc1cccc(COc2c(I)cc(I)cc2I)c1C(=O)O
InChIInChI=1S/C14H10I3NO3/c15-8-4-9(16)13(10(17)5-8)21-6-7-2-1-3-11(18)12(7)14(19)20/h1-5H,6,18H2,(H,19,20)
InChIKeyWMRUOOPKFNMKMD-UHFFFAOYSA-N
MW620.95 g/mol
LogP4.36
Rot. Bonds4

About 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid

2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid (PubChem CID 104825421) has the molecular formula C14H10I3NO3 and a molecular weight of 620.95 g/mol. Its IUPAC name is 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid
PubChem CID104825421
Molecular FormulaC14H10I3NO3
Molecular Weight620.95 g/mol
Exact Mass620.78
IUPAC Name2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid
SMILESNc1cccc(COc2c(I)cc(I)cc2I)c1C(=O)O
InChIInChI=1S/C14H10I3NO3/c15-8-4-9(16)13(10(17)5-8)21-6-7-2-1-3-11(18)12(7)14(19)20/h1-5H,6,18H2,(H,19,20)
InChIKeyWMRUOOPKFNMKMD-UHFFFAOYSA-N
XLogP4.36
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.95
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
CID 63416481
2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 104825495
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
2-amino-6-iodobenzoic acid
CID 12761007
2-amino-6-[(3-bromo-5-fluorophenoxy)methyl]benzoic acid
CID 104825543
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
CID 104825344
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450
2-amino-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107341591
2-[3-(2,4,6-triiodophenoxy)propoxy]aniline
CID 63461018

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid (CID 104825421) is 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid is Nc1cccc(COc2c(I)cc(I)cc2I)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The InChIKey is WMRUOOPKFNMKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10I3NO3/c15-8-4-9(16)13(10(17)5-8)21-6-7-2-1-3-11(18)12(7)14(19)20/h1-5H,6,18H2,(H,19,20).
What are the key properties of 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid has a molecular weight of 620.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid is sourced from PubChem (CID 104825421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).