4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile

C13H6F3N3O3 — CID 71415579

IUPAC4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C13H6F3N3O3/c14-13(15,16)22-11-3-1-2-8(4-11)12-6-10(19(20)21)5-9(7-17)18-12/h1-6H
InChIKeyYMTKPNGQNBNTBG-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.43
Rot. Bonds3

About 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile

4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile (PubChem CID 71415579) has the molecular formula C13H6F3N3O3 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
PubChem CID71415579
Molecular FormulaC13H6F3N3O3
Molecular Weight309.20 g/mol
Exact Mass309.04
IUPAC Name4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C13H6F3N3O3/c14-13(15,16)22-11-3-1-2-8(4-11)12-6-10(19(20)21)5-9(7-17)18-12/h1-6H
InChIKeyYMTKPNGQNBNTBG-UHFFFAOYSA-N
XLogP3.43
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.43
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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Related Compounds

1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
CID 22079268
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 134620874
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
4,6-bis(4-fluorophenyl)-2-[3-(trifluoromethoxy)phenyl]pyrimidine
CID 90750927
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186

Frequently Asked Questions

What is the IUPAC name of 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile (CID 71415579) is 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile is N#Cc1cc([N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile?
The InChIKey is YMTKPNGQNBNTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O3/c14-13(15,16)22-11-3-1-2-8(4-11)12-6-10(19(20)21)5-9(7-17)18-12/h1-6H.
What are the key properties of 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile?
4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile has a molecular weight of 309.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 71415579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).