3-oxo-N-phenylbutanamide

C10H11NO2 — CID 7592

IUPAC3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyDYRDKSSFIWVSNM-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.60
Rot. Bonds3

About 3-oxo-N-phenylbutanamide

3-oxo-N-phenylbutanamide (PubChem CID 7592) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name3-oxo-N-phenylbutanamide
PubChem CID7592
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyDYRDKSSFIWVSNM-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.60
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-N-phenylbutanamide?
The IUPAC name of 3-oxo-N-phenylbutanamide (CID 7592) is 3-oxo-N-phenylbutanamide.
What is the SMILES notation for 3-oxo-N-phenylbutanamide?
The canonical SMILES for 3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.
What is the InChIKey of 3-oxo-N-phenylbutanamide?
The InChIKey is DYRDKSSFIWVSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13).
What are the key properties of 3-oxo-N-phenylbutanamide?
3-oxo-N-phenylbutanamide has a molecular weight of 177.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-phenylbutanamide is sourced from PubChem (CID 7592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).