2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine

C13H9F3N2O4 — CID 134620874

IUPAC2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
SMILESCOc1ncc([N+](=O)[O-])cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-21-12-11(6-9(7-17-12)18(19)20)8-3-2-4-10(5-8)22-13(14,15)16/h2-7H,1H3
InChIKeyKYPSKHLZIVDDCF-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.56
Rot. Bonds4

About 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine

2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine (PubChem CID 134620874) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
PubChem CID134620874
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
SMILESCOc1ncc([N+](=O)[O-])cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O4/c1-21-12-11(6-9(7-17-12)18(19)20)8-3-2-4-10(5-8)22-13(14,15)16/h2-7H,1H3
InChIKeyKYPSKHLZIVDDCF-UHFFFAOYSA-N
XLogP3.56
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.56
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

6-methoxy-5-[3-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086740
3-(2,6-dichlorophenyl)-2-methoxy-5-nitropyridine
CID 133087502
2-chloro-5-nitro-3-[4-(trifluoromethoxy)phenyl]pyridine
CID 119013443
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
2-[2-methoxy-5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094235
4-methoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 156613139
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 20709419
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
3-(2,5-dichlorophenyl)-2-methoxy-5-nitropyridine
CID 133087531
5-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)pyridine
CID 134628617

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine (CID 134620874) is 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine is COc1ncc([N+](=O)[O-])cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is KYPSKHLZIVDDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-21-12-11(6-9(7-17-12)18(19)20)8-3-2-4-10(5-8)22-13(14,15)16/h2-7H,1H3.
What are the key properties of 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine?
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 314.22 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 134620874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).