3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one

C11H14N2O — CID 23391951

IUPAC3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one
SMILES[C-]#[N+]c1cc(C(C)C)c(C)n(C)c1=O
InChIInChI=1S/C11H14N2O/c1-7(2)9-6-10(12-4)11(14)13(5)8(9)3/h6-7H,1-3,5H3
InChIKeyBPZQIQABKCWINO-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.37
Rot. Bonds1

About 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one

3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one (PubChem CID 23391951) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one
PubChem CID23391951
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one
SMILES[C-]#[N+]c1cc(C(C)C)c(C)n(C)c1=O
InChIInChI=1S/C11H14N2O/c1-7(2)9-6-10(12-4)11(14)13(5)8(9)3/h6-7H,1-3,5H3
InChIKeyBPZQIQABKCWINO-UHFFFAOYSA-N
XLogP2.37
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.37
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

1-Methyl-5,6-di(propan-2-yl)pyridin-2-one
CID 20701239
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-1,5,6-trimethylpyridin-2-one
CID 23587878
3-Amino-1,4,6-trimethylpyridin-2-one
CID 54015393
3-Isocyano-1,5,6-trimethylpyridin-2-one
CID 58757387
N-methyl-N-(6-methyl-5-methylidenehepta-1,3-dien-2-yl)but-2-enamide
CID 123483515
3-Amino-4-ethyl-1,6-dimethylpyridin-2-one
CID 123728838
1,6-Dimethyl-5-propan-2-ylpyridin-2-one
CID 124180716
1,6-Dimethyl-4-(propan-2-yl)-1,2-dihydropyridin-2-one
CID 125450408
3-amino-5-isopropyl-1-methylpyridin-2(1H)-one
CID 138585440
3-Iodo-1,6-dimethyl-5-propan-2-ylpyridin-2-one
CID 152894574

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one?
The IUPAC name of 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one (CID 23391951) is 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one is [C-]#[N+]c1cc(C(C)C)c(C)n(C)c1=O.
What is the InChIKey of 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one?
The InChIKey is BPZQIQABKCWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-7(2)9-6-10(12-4)11(14)13(5)8(9)3/h6-7H,1-3,5H3.
What are the key properties of 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one?
3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one has a molecular weight of 190.25 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1,6-dimethyl-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 23391951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).