3-amino-2,4,6-triiodobenzoic acid

C7H4I3NO2 — CID 18387

IUPAC3-amino-2,4,6-triiodobenzoic acid
SMILESNc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKeyQMQFFHSJUJDRPG-UHFFFAOYSA-N
MW514.83 g/mol
LogP2.78
Rot. Bonds1

About 3-amino-2,4,6-triiodobenzoic acid

3-amino-2,4,6-triiodobenzoic acid (PubChem CID 18387) has the molecular formula C7H4I3NO2 and a molecular weight of 514.83 g/mol. Its IUPAC name is 3-amino-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-amino-2,4,6-triiodobenzoic acid
PubChem CID18387
Molecular FormulaC7H4I3NO2
Molecular Weight514.83 g/mol
Exact Mass514.74
IUPAC Name3-amino-2,4,6-triiodobenzoic acid
SMILESNc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
InChIKeyQMQFFHSJUJDRPG-UHFFFAOYSA-N
XLogP2.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetrizoic Acid
CID 6806
3-Aminobenzoic Acid
CID 7419
3,5-Diaminobenzoic acid
CID 12062
5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid
CID 3015783
3-Amino-4-methylbenzoic acid
CID 75568
Benzoic acid, 2-amino-3,5-diiodo-
CID 69116
Benzoic acid, 2-amino-5-iodo-
CID 72911
5-Aminoisophthalic acid
CID 66833
3,5-Diamino-2,4,6-triiodobenzoic acid
CID 21680
4-Amino-3,5-diiodobenzoic acid
CID 16460
4-Amino-3-iodobenzoic Acid
CID 16461
3-Aminobenzoic acid, monosodium salt
CID 23662344

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-amino-2,4,6-triiodobenzoic acid (CID 18387) is 3-amino-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-amino-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-amino-2,4,6-triiodobenzoic acid is Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-amino-2,4,6-triiodobenzoic acid?
The InChIKey is QMQFFHSJUJDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13).
What are the key properties of 3-amino-2,4,6-triiodobenzoic acid?
3-amino-2,4,6-triiodobenzoic acid has a molecular weight of 514.83 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 18387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).