5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one

C8H5F3N2O — CID 153496463

IUPAC5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C(F)(F)F)c(=O)[nH]c1C
InChIInChI=1S/C8H5F3N2O/c1-4-6(12-2)3-5(7(14)13-4)8(9,10)11/h3H,1H3,(H,13,14)
InChIKeyXODXCVRCBCSDPS-UHFFFAOYSA-N
MW202.13 g/mol
LogP2.25
Rot. Bonds

About 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one

5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 153496463) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID153496463
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(C(F)(F)F)c(=O)[nH]c1C
InChIInChI=1S/C8H5F3N2O/c1-4-6(12-2)3-5(7(14)13-4)8(9,10)11/h3H,1H3,(H,13,14)
InChIKeyXODXCVRCBCSDPS-UHFFFAOYSA-N
XLogP2.25
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 52.25
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

1,2-Dihydro-2-oxo-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 14043509
5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 18723546
2(1H)-Pyridinone, 6-methyl-3-(trifluoromethyl)-
CID 20767670
5-(1,1-difluoroethyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 21690634
3-Methyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 59340901
5-bromo-6-(difluoromethyl)-3-methyl-1H-pyridin-2-one
CID 68505612
5-fluoro-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 90464040
5-chloro-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 90939917
3-Cyano-6-(difluoromethyl)-2-hydroxypyridine
CID 130095836
ethane;3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 143933050
5-chloro-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one;ethane
CID 143933051
ethane;2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 145551522

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one (CID 153496463) is 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one is [C-]#[N+]c1cc(C(F)(F)F)c(=O)[nH]c1C.
What is the InChIKey of 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is XODXCVRCBCSDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c1-4-6(12-2)3-5(7(14)13-4)8(9,10)11/h3H,1H3,(H,13,14).
What are the key properties of 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one?
5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 202.13 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-methyl-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 153496463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).