3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one

C13H18N2O — CID 166505986

IUPAC3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(C)C)cc(C)n(C(C)C)c1=O
InChIInChI=1S/C13H18N2O/c1-8(2)11-7-10(5)15(9(3)4)13(16)12(11)14-6/h7-9H,1-5H3
InChIKeyZZUCXIWTEIIFFW-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.41
Rot. Bonds2

About 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one

3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one (PubChem CID 166505986) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
PubChem CID166505986
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(C)C)cc(C)n(C(C)C)c1=O
InChIInChI=1S/C13H18N2O/c1-8(2)11-7-10(5)15(9(3)4)13(16)12(11)14-6/h7-9H,1-5H3
InChIKeyZZUCXIWTEIIFFW-UHFFFAOYSA-N
XLogP3.41
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dimethyl-1-(3-methylbutan-2-yl)pyridin-2-one
CID 85865949
3-Isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one
CID 23391951
1,6-Dimethyl-3-(methylideneamino)-5-propan-2-ylpyridin-2-one
CID 23391959
1-Ethyl-3-isocyano-5,6-dimethylpyridin-2-one
CID 23587855
3-Amino-1,4,6-trimethylpyridin-2-one
CID 54015393
1,4-Di(propan-2-yl)pyridin-2-one
CID 57700418
3-Isocyano-1,5,6-trimethylpyridin-2-one
CID 58757387
(4,6-Dimethyl-2-oxo-1-propan-2-yl-3-pyridinyl)azanide;tungsten
CID 59885533
6-Methyl-1,3,4-tri(propan-2-yl)pyridin-2-one
CID 118688831
6-Butan-2-yl-1,4-dimethylpyridin-2-one
CID 123488429
3-Amino-4-ethyl-1,6-dimethylpyridin-2-one
CID 123728838
1,6-Dimethyl-4-(propan-2-yl)-1,2-dihydropyridin-2-one
CID 125450408

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The IUPAC name of 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one (CID 166505986) is 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The canonical SMILES for 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one is [C-]#[N+]c1c(C(C)C)cc(C)n(C(C)C)c1=O.
What is the InChIKey of 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
The InChIKey is ZZUCXIWTEIIFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8(2)11-7-10(5)15(9(3)4)13(16)12(11)14-6/h7-9H,1-5H3.
What are the key properties of 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one?
3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-methyl-1,4-di(propan-2-yl)pyridin-2-one is sourced from PubChem (CID 166505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).