4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile

C15H10F3N3O3 — CID 75522093

IUPAC4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C15H10F3N3O3/c1-9-4-5-20(14(22)12(9)7-19)8-10-2-3-11(21(23)24)6-13(10)15(16,17)18/h2-6H,8H2,1H3
InChIKeyIFPPUUPWURRMHY-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.00
Rot. Bonds3

About 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile

4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 75522093) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID75522093
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C15H10F3N3O3/c1-9-4-5-20(14(22)12(9)7-19)8-10-2-3-11(21(23)24)6-13(10)15(16,17)18/h2-6H,8H2,1H3
InChIKeyIFPPUUPWURRMHY-UHFFFAOYSA-N
XLogP3.00
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile (CID 75522093) is 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile is Cc1ccn(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)c1C#N.
What is the InChIKey of 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is IFPPUUPWURRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c1-9-4-5-20(14(22)12(9)7-19)8-10-2-3-11(21(23)24)6-13(10)15(16,17)18/h2-6H,8H2,1H3.
What are the key properties of 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile?
4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 337.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 75522093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).