2-imino-3-oxobutanoyl iodide

C4H4INO2 — CID 163484548

IUPAC2-imino-3-oxobutanoyl iodide
SMILES[H]/N=C(\C(C)=O)C(=O)I
InChIInChI=1S/C4H4INO2/c1-2(7)3(6)4(5)8/h6H,1H3/b6-3+
InChIKeyCHLTUYLYMAJHAN-ZZXKWVIFSA-N
MW224.98 g/mol
LogP0.56
Rot. Bonds2

About 2-imino-3-oxobutanoyl iodide

2-imino-3-oxobutanoyl iodide (PubChem CID 163484548) has the molecular formula C4H4INO2 and a molecular weight of 224.98 g/mol. Its IUPAC name is 2-imino-3-oxobutanoyl iodide.

Molecular Properties

Compound Name2-imino-3-oxobutanoyl iodide
PubChem CID163484548
Molecular FormulaC4H4INO2
Molecular Weight224.98 g/mol
Exact Mass224.93
IUPAC Name2-imino-3-oxobutanoyl iodide
SMILES[H]/N=C(\C(C)=O)C(=O)I
InChIInChI=1S/C4H4INO2/c1-2(7)3(6)4(5)8/h6H,1H3/b6-3+
InChIKeyCHLTUYLYMAJHAN-ZZXKWVIFSA-N
XLogP0.56
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.98
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-oxobutanoyl iodide?
The IUPAC name of 2-imino-3-oxobutanoyl iodide (CID 163484548) is 2-imino-3-oxobutanoyl iodide.
What is the SMILES notation for 2-imino-3-oxobutanoyl iodide?
The canonical SMILES for 2-imino-3-oxobutanoyl iodide is [H]/N=C(\C(C)=O)C(=O)I.
What is the InChIKey of 2-imino-3-oxobutanoyl iodide?
The InChIKey is CHLTUYLYMAJHAN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C4H4INO2/c1-2(7)3(6)4(5)8/h6H,1H3/b6-3+.
What are the key properties of 2-imino-3-oxobutanoyl iodide?
2-imino-3-oxobutanoyl iodide has a molecular weight of 224.98 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-oxobutanoyl iodide is sourced from PubChem (CID 163484548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).