N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide

C11H11I3N2O4 — CID 134375378

IUPACN-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)O)c1I
InChIInChI=1S/C11H11I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h11,19-20H,1-2H3,(H,15,17)(H,16,18)
InChIKeyWMPBSFKXUAOGFO-UHFFFAOYSA-N
MW615.93 g/mol
LogP2.40
Rot. Bonds3

About N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide

N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide (PubChem CID 134375378) has the molecular formula C11H11I3N2O4 and a molecular weight of 615.93 g/mol. Its IUPAC name is N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide.

Molecular Properties

Compound NameN-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide
PubChem CID134375378
Molecular FormulaC11H11I3N2O4
Molecular Weight615.93 g/mol
Exact Mass615.79
IUPAC NameN-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)O)c1I
InChIInChI=1S/C11H11I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h11,19-20H,1-2H3,(H,15,17)(H,16,18)
InChIKeyWMPBSFKXUAOGFO-UHFFFAOYSA-N
XLogP2.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.93
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamido-5-formyl-2,4,6-triiodophenyl)acetamide
CID 57243531
N-(3,5-diamino-2,4,6-triiodophenyl)acetamide
CID 88683947
potassium;3,5-diacetamido-2,4,6-triiodobenzoic acid;hydride
CID 173289053
3,5-diacetamido-2,4,6-triiodo-N-methylbenzamide
CID 15035247
sodium;3,5-diacetamido-2,4,6-triiodobenzoate;hydrate
CID 25102448
3,5-diacetamido-2,4,6-triiodo-N,N-dimethylbenzamide
CID 15035252
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
(2R)-2-(3-acetamido-2,4,6-triiodophenyl)pentanoic acid
CID 129373346
3-acetamido-5-formamido-2,4,6-triiodobenzoic acid
CID 29754
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
(1Z)-3,5-diacetamido-2,4,6-triiodo-N-methylsulfonylbenzenecarboximidate
CID 153287262
3-acetamido-2,4,6-triiodobenzoate
CID 4611060

Frequently Asked Questions

What is the IUPAC name of N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide?
The IUPAC name of N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide (CID 134375378) is N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide.
What is the SMILES notation for N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide?
The canonical SMILES for N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)O)c1I.
What is the InChIKey of N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide?
The InChIKey is WMPBSFKXUAOGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h11,19-20H,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide?
N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide has a molecular weight of 615.93 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetamido-5-(dihydroxymethyl)-2,4,6-triiodophenyl]acetamide is sourced from PubChem (CID 134375378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).