diiodo 2-acetyl-2-carbamoylpropanedioate

C6H5I2NO6 — CID 159339455

IUPACdiiodo 2-acetyl-2-carbamoylpropanedioate
SMILESCC(=O)C(C(N)=O)(C(=O)OI)C(=O)OI
InChIInChI=1S/C6H5I2NO6/c1-2(10)6(3(9)11,4(12)14-7)5(13)15-8/h1H3,(H2,9,11)
InChIKeyDQDOJTNNZIATDW-UHFFFAOYSA-N
MW440.92 g/mol
LogP-0.17
Rot. Bonds4

About diiodo 2-acetyl-2-carbamoylpropanedioate

diiodo 2-acetyl-2-carbamoylpropanedioate (PubChem CID 159339455) has the molecular formula C6H5I2NO6 and a molecular weight of 440.92 g/mol. Its IUPAC name is diiodo 2-acetyl-2-carbamoylpropanedioate.

Molecular Properties

Compound Namediiodo 2-acetyl-2-carbamoylpropanedioate
PubChem CID159339455
Molecular FormulaC6H5I2NO6
Molecular Weight440.92 g/mol
Exact Mass440.82
IUPAC Namediiodo 2-acetyl-2-carbamoylpropanedioate
SMILESCC(=O)C(C(N)=O)(C(=O)OI)C(=O)OI
InChIInChI=1S/C6H5I2NO6/c1-2(10)6(3(9)11,4(12)14-7)5(13)15-8/h1H3,(H2,9,11)
InChIKeyDQDOJTNNZIATDW-UHFFFAOYSA-N
XLogP-0.17
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 diiodo 2-acetyl-2-carbamoylpropanedioate?
The IUPAC name of diiodo 2-acetyl-2-carbamoylpropanedioate (CID 159339455) is diiodo 2-acetyl-2-carbamoylpropanedioate.
What is the SMILES notation for diiodo 2-acetyl-2-carbamoylpropanedioate?
The canonical SMILES for diiodo 2-acetyl-2-carbamoylpropanedioate is CC(=O)C(C(N)=O)(C(=O)OI)C(=O)OI.
What is the InChIKey of diiodo 2-acetyl-2-carbamoylpropanedioate?
The InChIKey is DQDOJTNNZIATDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5I2NO6/c1-2(10)6(3(9)11,4(12)14-7)5(13)15-8/h1H3,(H2,9,11).
What are the key properties of diiodo 2-acetyl-2-carbamoylpropanedioate?
diiodo 2-acetyl-2-carbamoylpropanedioate has a molecular weight of 440.92 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diiodo 2-acetyl-2-carbamoylpropanedioate is sourced from PubChem (CID 159339455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).