3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

C12H11I3N2O4 — CID 3723

IUPAC3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid
SMILESCC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVVDGWALACJEJKG-UHFFFAOYSA-N
MW627.94 g/mol
LogP2.79
Rot. Bonds4

About 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid

3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid (PubChem CID 3723) has the molecular formula C12H11I3N2O4 and a molecular weight of 627.94 g/mol. Its IUPAC name is 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid
PubChem CID3723
Molecular FormulaC12H11I3N2O4
Molecular Weight627.94 g/mol
Exact Mass627.79
IUPAC Name3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid
SMILESCC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyVVDGWALACJEJKG-UHFFFAOYSA-N
XLogP2.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.94
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diatrizoate
CID 2140
Adipiodon
CID 3739
Ioxaglic Acid
CID 3742
Sodium Amidotrizoate
CID 23672589
Acetrizoic Acid
CID 6806
Iothalamic Acid
CID 3737
Metrizoic Acid
CID 2528
Iothalamate Meglumine
CID 656642
Ioxitalamic Acid
CID 34536
Iocarmic Acid
CID 25229
Iothalamate Sodium
CID 23667529
Metrizoate Sodium
CID 23675747

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid (CID 3723) is 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid is CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid?
The InChIKey is VVDGWALACJEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid?
3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid has a molecular weight of 627.94 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 3723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).