ethyl 3,5-diacetamido-2,4,6-triiodobenzoate

C13H13I3N2O4 — CID 16567

IUPACethyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-4-22-13(21)7-8(14)11(17-5(2)19)10(16)12(9(7)15)18-6(3)20/h4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOBISGMNJKBVZBT-UHFFFAOYSA-N
MW641.97 g/mol
LogP3.59
Rot. Bonds4

About ethyl 3,5-diacetamido-2,4,6-triiodobenzoate

ethyl 3,5-diacetamido-2,4,6-triiodobenzoate (PubChem CID 16567) has the molecular formula C13H13I3N2O4 and a molecular weight of 641.97 g/mol. Its IUPAC name is ethyl 3,5-diacetamido-2,4,6-triiodobenzoate.

Molecular Properties

Compound Nameethyl 3,5-diacetamido-2,4,6-triiodobenzoate
PubChem CID16567
Molecular FormulaC13H13I3N2O4
Molecular Weight641.97 g/mol
Exact Mass641.80
IUPAC Nameethyl 3,5-diacetamido-2,4,6-triiodobenzoate
SMILESCCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChIInChI=1S/C13H13I3N2O4/c1-4-22-13(21)7-8(14)11(17-5(2)19)10(16)12(9(7)15)18-6(3)20/h4H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOBISGMNJKBVZBT-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diatrizoate
CID 2140
Sodium Amidotrizoate
CID 23672589
Metrizoic Acid
CID 2528
Acetrizoate Sodium
CID 23665874
Metrizoate Sodium
CID 23675747
Diatrizoic acid dihydrate
CID 12598086
Sodium diatrizoate hydrate, >=98.0%
CID 25102448
3-Amino-5-acetylamino-2,4,6-triiodobenzoic acid
CID 15576
Sodium diprotrizoate
CID 23690425
3-Iodoacetamido-benzoic acid ethyl ester
CID 398530
3,5-Bis(hexanoylamino)-2,4,6-triiodobenzoic acid
CID 49015
2,4,6-Triiodo-3,5-bis((1-oxopropyl)amino)benzoic acid
CID 6798

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The IUPAC name of ethyl 3,5-diacetamido-2,4,6-triiodobenzoate (CID 16567) is ethyl 3,5-diacetamido-2,4,6-triiodobenzoate.
What is the SMILES notation for ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The canonical SMILES for ethyl 3,5-diacetamido-2,4,6-triiodobenzoate is CCOC(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I.
What is the InChIKey of ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
The InChIKey is OBISGMNJKBVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3N2O4/c1-4-22-13(21)7-8(14)11(17-5(2)19)10(16)12(9(7)15)18-6(3)20/h4H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of ethyl 3,5-diacetamido-2,4,6-triiodobenzoate?
ethyl 3,5-diacetamido-2,4,6-triiodobenzoate has a molecular weight of 641.97 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diacetamido-2,4,6-triiodobenzoate is sourced from PubChem (CID 16567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).