5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid

C5H5IN2O4 — CID 45036974

IUPAC5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILESO=C1NC(=O)C(I)C(C(=O)O)N1
InChIInChI=1S/C5H5IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,(H,10,11)(H2,7,8,9,12)
InChIKeyZBGRHMKYZGGUJS-UHFFFAOYSA-N
MW284.01 g/mol
LogP-0.92
Rot. Bonds1

About 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid

5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid (PubChem CID 45036974) has the molecular formula C5H5IN2O4 and a molecular weight of 284.01 g/mol. Its IUPAC name is 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid.

Molecular Properties

Compound Name5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid
PubChem CID45036974
Molecular FormulaC5H5IN2O4
Molecular Weight284.01 g/mol
Exact Mass283.93
IUPAC Name5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid
SMILESO=C1NC(=O)C(I)C(C(=O)O)N1
InChIInChI=1S/C5H5IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,(H,10,11)(H2,7,8,9,12)
InChIKeyZBGRHMKYZGGUJS-UHFFFAOYSA-N
XLogP-0.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.01
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The IUPAC name of 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid (CID 45036974) is 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid.
What is the SMILES notation for 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The canonical SMILES for 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid is O=C1NC(=O)C(I)C(C(=O)O)N1.
What is the InChIKey of 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
The InChIKey is ZBGRHMKYZGGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,(H,10,11)(H2,7,8,9,12).
What are the key properties of 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid?
5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid has a molecular weight of 284.01 g/mol, XLogP of -0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,6-dioxo-1,3-diazinane-4-carboxylic acid is sourced from PubChem (CID 45036974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).