5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C16H11I3N2O8 — CID 159545650

IUPAC5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C8H4I3NO4.C8H7NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h12H2,(H,13,14)(H,15,16);1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyMETNUZYKZAYVEC-UHFFFAOYSA-N
MW739.98 g/mol
LogP3.14
Rot. Bonds4

About 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 159545650) has the molecular formula C16H11I3N2O8 and a molecular weight of 739.98 g/mol. Its IUPAC name is 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID159545650
Molecular FormulaC16H11I3N2O8
Molecular Weight739.98 g/mol
Exact Mass739.76
IUPAC Name5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C8H4I3NO4.C8H7NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h12H2,(H,13,14)(H,15,16);1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyMETNUZYKZAYVEC-UHFFFAOYSA-N
XLogP3.14
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
CID 170899747
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
CID 161050500
3-amino-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 19777538

Frequently Asked Questions

What is the IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 159545650) is 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid is Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is METNUZYKZAYVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3NO4.C8H7NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16;9-6-2-4(7(10)11)1-5(3-6)8(12)13/h12H2,(H,13,14)(H,15,16);1-3H,9H2,(H,10,11)(H,12,13).
What are the key properties of 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 739.98 g/mol, XLogP of 3.14, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminobenzene-1,3-dicarboxylic acid;5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 159545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).