3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

C12H14I3NO5 — CID 140980271

IUPAC3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESO=C(NCC(O)CO)c1c(I)cc(I)c(C(O)CO)c1I
InChIInChI=1S/C12H14I3NO5/c13-6-1-7(14)10(11(15)9(6)8(20)4-18)12(21)16-2-5(19)3-17/h1,5,8,17-20H,2-4H2,(H,16,21)
InChIKeyJNOFVTAAJUDFIA-UHFFFAOYSA-N
MW632.96 g/mol
LogP0.61
Rot. Bonds6

About 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (PubChem CID 140980271) has the molecular formula C12H14I3NO5 and a molecular weight of 632.96 g/mol. Its IUPAC name is 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
PubChem CID140980271
Molecular FormulaC12H14I3NO5
Molecular Weight632.96 g/mol
Exact Mass632.80
IUPAC Name3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESO=C(NCC(O)CO)c1c(I)cc(I)c(C(O)CO)c1I
InChIInChI=1S/C12H14I3NO5/c13-6-1-7(14)10(11(15)9(6)8(20)4-18)12(21)16-2-5(19)3-17/h1,5,8,17-20H,2-4H2,(H,16,21)
InChIKeyJNOFVTAAJUDFIA-UHFFFAOYSA-N
XLogP0.61
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.96
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (CID 140980271) is 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is O=C(NCC(O)CO)c1c(I)cc(I)c(C(O)CO)c1I.
What is the InChIKey of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The InChIKey is JNOFVTAAJUDFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I3NO5/c13-6-1-7(14)10(11(15)9(6)8(20)4-18)12(21)16-2-5(19)3-17/h1,5,8,17-20H,2-4H2,(H,16,21).
What are the key properties of 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide has a molecular weight of 632.96 g/mol, XLogP of 0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 140980271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).