3-isocyano-4,6-dimethyl-1H-pyridin-2-one

C8H8N2O — CID 140776702

IUPAC3-isocyano-4,6-dimethyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C8H8N2O/c1-5-4-6(2)10-8(11)7(5)9-3/h4H,1-2H3,(H,10,11)
InChIKeyRJJQKVKGLYUYJP-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.54
Rot. Bonds

About 3-isocyano-4,6-dimethyl-1H-pyridin-2-one

3-isocyano-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 140776702) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-isocyano-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-4,6-dimethyl-1H-pyridin-2-one
PubChem CID140776702
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-isocyano-4,6-dimethyl-1H-pyridin-2-one
SMILES[C-]#[N+]c1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C8H8N2O/c1-5-4-6(2)10-8(11)7(5)9-3/h4H,1-2H3,(H,10,11)
InChIKeyRJJQKVKGLYUYJP-UHFFFAOYSA-N
XLogP1.54
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-isocyano-6-methyl-1H-pyridin-2-one
CID 123526047
3-isocyano-4-methyl-1H-pyridin-2-one
CID 171581169
3-(chloromethyl)-4,6-dimethyl-1H-pyridin-2-one
CID 82526324
1,3-diethyl-2,4-diisocyano-5-methylbenzene
CID 154085426
5-bromo-2-isocyano-1,3-dimethylbenzene
CID 53429695
4,6-dimethyl-2-oxo-1H-pyridine-3-carbothioamide
CID 57374330
4,6-dimethyl-3-(2-methylpropyl)-1H-pyridin-2-one
CID 163379410
1-ethyl-6-hydroxy-5-isocyano-4-methylpyridin-2-one
CID 54115610
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)acetic acid
CID 82526321
3,4-dichloro-6-methyl-1H-pyridin-2-one
CID 119098336
8-fluoro-3,5-dimethyl-2H-isoquinolin-1-one
CID 114517571
2-tert-butyl-3,5-dimethyl-1H-pyrrole
CID 130016450

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-isocyano-4,6-dimethyl-1H-pyridin-2-one (CID 140776702) is 3-isocyano-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-isocyano-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-isocyano-4,6-dimethyl-1H-pyridin-2-one is [C-]#[N+]c1c(C)cc(C)[nH]c1=O.
What is the InChIKey of 3-isocyano-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is RJJQKVKGLYUYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-5-4-6(2)10-8(11)7(5)9-3/h4H,1-2H3,(H,10,11).
What are the key properties of 3-isocyano-4,6-dimethyl-1H-pyridin-2-one?
3-isocyano-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 140776702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).