4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

C13H8FN3O3 — CID 63885407

IUPAC4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cc(F)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C13H8FN3O3/c14-10-1-2-12(17(18)19)13(6-10)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2
InChIKeyQJXYYVDJKWANGL-UHFFFAOYSA-N
MW273.22 g/mol
LogP2.58
Rot. Bonds4

About 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile

4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 63885407) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID63885407
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cc(F)ccc2[N+](=O)[O-])ccn1
InChIInChI=1S/C13H8FN3O3/c14-10-1-2-12(17(18)19)13(6-10)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2
InChIKeyQJXYYVDJKWANGL-UHFFFAOYSA-N
XLogP2.58
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.58
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

4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772
4-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884634
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884238
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 63884828
4-[[5-fluoro-2-(1-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882157
4-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 78953410
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
4-[[4-fluoro-2-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 107695260
4-[[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63888650
3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
CID 102665895

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile (CID 63885407) is 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1cc(COc2cc(F)ccc2[N+](=O)[O-])ccn1.
What is the InChIKey of 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is QJXYYVDJKWANGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c14-10-1-2-12(17(18)19)13(6-10)20-8-9-3-4-16-11(5-9)7-15/h1-6H,8H2.
What are the key properties of 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile?
4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 273.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63885407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).