3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C17H14F3N3O — CID 59099289

IUPAC3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(C)C)c1=O
InChIInChI=1S/C17H14F3N3O/c1-11(2)10-22-23-14(12-7-5-4-6-8-12)9-13(17(18,19)20)15(21-3)16(23)24/h4-11H,1-2H3/b22-10+
InChIKeyGGOHPRBFVPQRJE-LSHDLFTRSA-N
MW333.31 g/mol
LogP4.57
Rot. Bonds3

About 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one

3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099289) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099289
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(C)C)c1=O
InChIInChI=1S/C17H14F3N3O/c1-11(2)10-22-23-14(12-7-5-4-6-8-12)9-13(17(18,19)20)15(21-3)16(23)24/h4-11H,1-2H3/b22-10+
InChIKeyGGOHPRBFVPQRJE-LSHDLFTRSA-N
XLogP4.57
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099217
1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099238
3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099153
1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099321
3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 72516541
1-(2-methylbutylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338573
buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
CID 160887978
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099105
1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
1-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362252
1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 91226860
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099289) is 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(/N=C/C(C)C)c1=O.
What is the InChIKey of 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is GGOHPRBFVPQRJE-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11(2)10-22-23-14(12-7-5-4-6-8-12)9-13(17(18,19)20)15(21-3)16(23)24/h4-11H,1-2H3/b22-10+.
What are the key properties of 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 333.31 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).