N-(4-methylphenyl)-3-oxobutanamide

C11H13NO2 — CID 17015

IUPACN-(4-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyMJGLMEMIYDUEHA-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.91
Rot. Bonds3

About N-(4-methylphenyl)-3-oxobutanamide

N-(4-methylphenyl)-3-oxobutanamide (PubChem CID 17015) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-oxobutanamide
PubChem CID17015
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC NameN-(4-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyMJGLMEMIYDUEHA-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.91
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 N-(4-methylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-methylphenyl)-3-oxobutanamide (CID 17015) is N-(4-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-methylphenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-oxobutanamide?
The InChIKey is MJGLMEMIYDUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of N-(4-methylphenyl)-3-oxobutanamide?
N-(4-methylphenyl)-3-oxobutanamide has a molecular weight of 191.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 17015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).