3-(3-iodophenyl)-3-oxopropanamide

C9H8INO2 — CID 16658125

IUPAC3-(3-iodophenyl)-3-oxopropanamide
SMILESNC(=O)CC(=O)c1cccc(I)c1
InChIInChI=1S/C9H8INO2/c10-7-3-1-2-6(4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)
InChIKeyCTDOPNUHSGASBT-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.35
Rot. Bonds3

About 3-(3-iodophenyl)-3-oxopropanamide

3-(3-iodophenyl)-3-oxopropanamide (PubChem CID 16658125) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 3-(3-iodophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(3-iodophenyl)-3-oxopropanamide
PubChem CID16658125
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name3-(3-iodophenyl)-3-oxopropanamide
SMILESNC(=O)CC(=O)c1cccc(I)c1
InChIInChI=1S/C9H8INO2/c10-7-3-1-2-6(4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)
InChIKeyCTDOPNUHSGASBT-UHFFFAOYSA-N
XLogP1.35
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-iodophenyl)-3-oxopropanamide?
The IUPAC name of 3-(3-iodophenyl)-3-oxopropanamide (CID 16658125) is 3-(3-iodophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(3-iodophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(3-iodophenyl)-3-oxopropanamide is NC(=O)CC(=O)c1cccc(I)c1.
What is the InChIKey of 3-(3-iodophenyl)-3-oxopropanamide?
The InChIKey is CTDOPNUHSGASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c10-7-3-1-2-6(4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13).
What are the key properties of 3-(3-iodophenyl)-3-oxopropanamide?
3-(3-iodophenyl)-3-oxopropanamide has a molecular weight of 289.07 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-3-oxopropanamide is sourced from PubChem (CID 16658125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).