methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate

C13H13I3N2O4 — CID 12923

IUPACmethyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
SMILESCOC(=O)c1c(I)c(CNC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-5(19)17-4-7-9(14)8(13(21)22-3)11(16)12(10(7)15)18-6(2)20/h4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyQFMJCLURWFGWEE-UHFFFAOYSA-N
MW641.97 g/mol
LogP2.88
Rot. Bonds4

About methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate

methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate (PubChem CID 12923) has the molecular formula C13H13I3N2O4 and a molecular weight of 641.97 g/mol. Its IUPAC name is methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
PubChem CID12923
Molecular FormulaC13H13I3N2O4
Molecular Weight641.97 g/mol
Exact Mass641.80
IUPAC Namemethyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate
SMILESCOC(=O)c1c(I)c(CNC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-5(19)17-4-7-9(14)8(13(21)22-3)11(16)12(10(7)15)18-6(2)20/h4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyQFMJCLURWFGWEE-UHFFFAOYSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.97
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The IUPAC name of methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate (CID 12923) is methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate.
What is the SMILES notation for methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The canonical SMILES for methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate is COC(=O)c1c(I)c(CNC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
The InChIKey is QFMJCLURWFGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3N2O4/c1-5(19)17-4-7-9(14)8(13(21)22-3)11(16)12(10(7)15)18-6(2)20/h4H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate?
methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate has a molecular weight of 641.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoate is sourced from PubChem (CID 12923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).