1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid

C11H11I3N2O4 — CID 154239693

IUPAC1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(I)C(N)=C(I)C(N)=C(I)C1(C(C)=O)C(=O)O
InChIInChI=1S/C11H11I3N2O4/c1-3(17)10(9(19)20)7(13)6(15)5(12)8(16)11(10,14)4(2)18/h15-16H2,1-2H3,(H,19,20)
InChIKeyLJLXDSVJKWDEQX-UHFFFAOYSA-N
MW615.93 g/mol
LogP1.63
Rot. Bonds3

About 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid

1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154239693) has the molecular formula C11H11I3N2O4 and a molecular weight of 615.93 g/mol. Its IUPAC name is 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154239693
Molecular FormulaC11H11I3N2O4
Molecular Weight615.93 g/mol
Exact Mass615.79
IUPAC Name1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(I)C(N)=C(I)C(N)=C(I)C1(C(C)=O)C(=O)O
InChIInChI=1S/C11H11I3N2O4/c1-3(17)10(9(19)20)7(13)6(15)5(12)8(16)11(10,14)4(2)18/h15-16H2,1-2H3,(H,19,20)
InChIKeyLJLXDSVJKWDEQX-UHFFFAOYSA-N
XLogP1.63
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.93
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid (CID 154239693) is 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid is CC(=O)C1(I)C(N)=C(I)C(N)=C(I)C1(C(C)=O)C(=O)O.
What is the InChIKey of 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LJLXDSVJKWDEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O4/c1-3(17)10(9(19)20)7(13)6(15)5(12)8(16)11(10,14)4(2)18/h15-16H2,1-2H3,(H,19,20).
What are the key properties of 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid?
1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 615.93 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diacetyl-3,5-diamino-2,4,6-triiodocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).