2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide

C13H15NO2 — CID 82113874

IUPAC2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-7-14-13(16)12(15)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,14,16)
InChIKeyFBKRNEMUKPCSMH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.79
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide

2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide (PubChem CID 82113874) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide
PubChem CID82113874
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-7-14-13(16)12(15)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,14,16)
InChIKeyFBKRNEMUKPCSMH-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide (CID 82113874) is 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide?
The InChIKey is FBKRNEMUKPCSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-7-14-13(16)12(15)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,14,16).
What are the key properties of 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide?
2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide has a molecular weight of 217.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 82113874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).