N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide

C13H16N2O2 — CID 123987635

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C13H16N2O2/c1-5-8(2)12(16)14-7-11-9(3)6-10(4)15-13(11)17/h5-6H,1-2,7H2,3-4H3,(H,14,16)(H,15,17)
InChIKeyKMMICGDFERBABB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.35
Rot. Bonds4

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide (PubChem CID 123987635) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide
PubChem CID123987635
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C13H16N2O2/c1-5-8(2)12(16)14-7-11-9(3)6-10(4)15-13(11)17/h5-6H,1-2,7H2,3-4H3,(H,14,16)(H,15,17)
InChIKeyKMMICGDFERBABB-UHFFFAOYSA-N
XLogP1.35
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide (CID 123987635) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide is C=CC(=C)C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide?
The InChIKey is KMMICGDFERBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-5-8(2)12(16)14-7-11-9(3)6-10(4)15-13(11)17/h5-6H,1-2,7H2,3-4H3,(H,14,16)(H,15,17).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide has a molecular weight of 232.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylidenebut-3-enamide is sourced from PubChem (CID 123987635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).