3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide

C12H12N2O2 — CID 57265204

IUPAC3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=CCNC(=O)C(=C=O)Cc1ccccn1
InChIInChI=1S/C12H12N2O2/c1-2-6-14-12(16)10(9-15)8-11-5-3-4-7-13-11/h2-5,7H,1,6,8H2,(H,14,16)
InChIKeyCCAPYTKQJXXXPC-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.68
Rot. Bonds5

About 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide

3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 57265204) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID57265204
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide
SMILESC=CCNC(=O)C(=C=O)Cc1ccccn1
InChIInChI=1S/C12H12N2O2/c1-2-6-14-12(16)10(9-15)8-11-5-3-4-7-13-11/h2-5,7H,1,6,8H2,(H,14,16)
InChIKeyCCAPYTKQJXXXPC-UHFFFAOYSA-N
XLogP0.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(prop-2-enylamino)-3-pyridin-2-ylpropan-2-one
CID 116589890
N-prop-2-enyl-N'-(pyridin-2-ylmethyl)butanediamide
CID 51362589
1-N,1-N'-bis(prop-2-enyl)-3-pyridin-2-ylprop-1-ene-1,1-diamine
CID 67443317
2-methyl-N-prop-2-enylprop-2-enamide;2-(pyridin-2-yldisulfanyl)pyridine
CID 170312059
3-[acetyl(pyridin-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 113120148
1-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine
CID 137156933
2-prop-2-enylpyridine
CID 3015241
N-phenyl-2-pyridin-2-ylacetamide chloride
CID 21234777
(2R)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253741
3-morpholin-4-yl-2-(pyridin-2-ylmethyl)prop-1-ene-1,3-dione
CID 57094997
(2S)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253742
CID 131857449
CID 131857449

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide (CID 57265204) is 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide is C=CCNC(=O)C(=C=O)Cc1ccccn1.
What is the InChIKey of 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is CCAPYTKQJXXXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-6-14-12(16)10(9-15)8-11-5-3-4-7-13-11/h2-5,7H,1,6,8H2,(H,14,16).
What are the key properties of 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide?
3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 216.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-prop-2-enyl-2-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 57265204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).