3-fluoro-5-(3-nitrophenoxy)benzonitrile

C13H7FN2O3 — CID 102818009

IUPAC3-fluoro-5-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(F)cc(Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7FN2O3/c14-10-4-9(8-15)5-13(6-10)19-12-3-1-2-11(7-12)16(17)18/h1-7H
InChIKeyCGMRLPBAVKNKAY-UHFFFAOYSA-N
MW258.21 g/mol
LogP3.40
Rot. Bonds3

About 3-fluoro-5-(3-nitrophenoxy)benzonitrile

3-fluoro-5-(3-nitrophenoxy)benzonitrile (PubChem CID 102818009) has the molecular formula C13H7FN2O3 and a molecular weight of 258.21 g/mol. Its IUPAC name is 3-fluoro-5-(3-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-nitrophenoxy)benzonitrile
PubChem CID102818009
Molecular FormulaC13H7FN2O3
Molecular Weight258.21 g/mol
Exact Mass258.04
IUPAC Name3-fluoro-5-(3-nitrophenoxy)benzonitrile
SMILESN#Cc1cc(F)cc(Oc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H7FN2O3/c14-10-4-9(8-15)5-13(6-10)19-12-3-1-2-11(7-12)16(17)18/h1-7H
InChIKeyCGMRLPBAVKNKAY-UHFFFAOYSA-N
XLogP3.40
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2,6-dichloro-4-nitrophenoxy)-5-fluorobenzonitrile
CID 102818074
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
3-[[3,5-difluoro-4-methyl-6-(3-nitrophenoxy)-2-pyridinyl]oxy]benzonitrile
CID 11025383
2-fluoro-4-(3-fluoro-5-nitrophenoxy)benzonitrile
CID 80752891
1-fluoro-3-(3-methylphenoxy)-5-nitrobenzene
CID 80752789
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
2-bromo-4-(3-nitrophenoxy)benzonitrile
CID 107277002
3-[3-(dimethylamino)phenoxy]-5-fluorobenzonitrile
CID 102818047
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-nitrophenoxy)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-nitrophenoxy)benzonitrile (CID 102818009) is 3-fluoro-5-(3-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-nitrophenoxy)benzonitrile is N#Cc1cc(F)cc(Oc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-fluoro-5-(3-nitrophenoxy)benzonitrile?
The InChIKey is CGMRLPBAVKNKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O3/c14-10-4-9(8-15)5-13(6-10)19-12-3-1-2-11(7-12)16(17)18/h1-7H.
What are the key properties of 3-fluoro-5-(3-nitrophenoxy)benzonitrile?
3-fluoro-5-(3-nitrophenoxy)benzonitrile has a molecular weight of 258.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-nitrophenoxy)benzonitrile is sourced from PubChem (CID 102818009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).