3-oxo-3-phenylpropanamide

C9H9NO2 — CID 2784088

IUPAC3-oxo-3-phenylpropanamide
SMILESNC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKeyRTLKJCSGNBYCKJ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.74
Rot. Bonds3

About 3-oxo-3-phenylpropanamide

3-oxo-3-phenylpropanamide (PubChem CID 2784088) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-oxo-3-phenylpropanamide.

Molecular Properties

Compound Name3-oxo-3-phenylpropanamide
PubChem CID2784088
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-oxo-3-phenylpropanamide
SMILESNC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKeyRTLKJCSGNBYCKJ-UHFFFAOYSA-N
XLogP0.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-phenylpropanamide?
The IUPAC name of 3-oxo-3-phenylpropanamide (CID 2784088) is 3-oxo-3-phenylpropanamide.
What is the SMILES notation for 3-oxo-3-phenylpropanamide?
The canonical SMILES for 3-oxo-3-phenylpropanamide is NC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 3-oxo-3-phenylpropanamide?
The InChIKey is RTLKJCSGNBYCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12).
What are the key properties of 3-oxo-3-phenylpropanamide?
3-oxo-3-phenylpropanamide has a molecular weight of 163.18 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-phenylpropanamide is sourced from PubChem (CID 2784088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).