3-[2-(methylamino)phenyl]-2-oxobut-3-enamide

C11H12N2O2 — CID 142101278

IUPAC3-[2-(methylamino)phenyl]-2-oxobut-3-enamide
SMILESC=C(C(=O)C(N)=O)c1ccccc1NC
InChIInChI=1S/C11H12N2O2/c1-7(10(14)11(12)15)8-5-3-4-6-9(8)13-2/h3-6,13H,1H2,2H3,(H2,12,15)
InChIKeyNSXZVPTUEPCLIS-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.80
Rot. Bonds4

About 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide

3-[2-(methylamino)phenyl]-2-oxobut-3-enamide (PubChem CID 142101278) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide.

Molecular Properties

Compound Name3-[2-(methylamino)phenyl]-2-oxobut-3-enamide
PubChem CID142101278
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-[2-(methylamino)phenyl]-2-oxobut-3-enamide
SMILESC=C(C(=O)C(N)=O)c1ccccc1NC
InChIInChI=1S/C11H12N2O2/c1-7(10(14)11(12)15)8-5-3-4-6-9(8)13-2/h3-6,13H,1H2,2H3,(H2,12,15)
InChIKeyNSXZVPTUEPCLIS-UHFFFAOYSA-N
XLogP0.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide?
The IUPAC name of 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide (CID 142101278) is 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide.
What is the SMILES notation for 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide?
The canonical SMILES for 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide is C=C(C(=O)C(N)=O)c1ccccc1NC.
What is the InChIKey of 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide?
The InChIKey is NSXZVPTUEPCLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7(10(14)11(12)15)8-5-3-4-6-9(8)13-2/h3-6,13H,1H2,2H3,(H2,12,15).
What are the key properties of 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide?
3-[2-(methylamino)phenyl]-2-oxobut-3-enamide has a molecular weight of 204.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)phenyl]-2-oxobut-3-enamide is sourced from PubChem (CID 142101278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).