3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one

C12H16N2O — CID 71370343

IUPAC3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one
SMILESCC(N)=CC(=O)c1c(C)cc(C)nc1C
InChIInChI=1S/C12H16N2O/c1-7-5-9(3)14-10(4)12(7)11(15)6-8(2)13/h5-6H,13H2,1-4H3
InChIKeyNJYMDZVKJJZPOP-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.05
Rot. Bonds2

About 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one

3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one (PubChem CID 71370343) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one
PubChem CID71370343
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one
SMILESCC(N)=CC(=O)c1c(C)cc(C)nc1C
InChIInChI=1S/C12H16N2O/c1-7-5-9(3)14-10(4)12(7)11(15)6-8(2)13/h5-6H,13H2,1-4H3
InChIKeyNJYMDZVKJJZPOP-UHFFFAOYSA-N
XLogP2.05
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one?
The IUPAC name of 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one (CID 71370343) is 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one.
What is the SMILES notation for 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one?
The canonical SMILES for 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one is CC(N)=CC(=O)c1c(C)cc(C)nc1C.
What is the InChIKey of 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one?
The InChIKey is NJYMDZVKJJZPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-7-5-9(3)14-10(4)12(7)11(15)6-8(2)13/h5-6H,13H2,1-4H3.
What are the key properties of 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one?
3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4,6-trimethyl-3-pyridinyl)but-2-en-1-one is sourced from PubChem (CID 71370343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).