4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile

C14H6FN3O3 — CID 102818063

IUPAC4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H6FN3O3/c15-11-3-10(8-17)4-12(6-11)21-14-2-1-9(7-16)5-13(14)18(19)20/h1-6H
InChIKeyHVSRPEGEEVQAOC-UHFFFAOYSA-N
MW283.22 g/mol
LogP3.27
Rot. Bonds3

About 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile

4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile (PubChem CID 102818063) has the molecular formula C14H6FN3O3 and a molecular weight of 283.22 g/mol. Its IUPAC name is 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
PubChem CID102818063
Molecular FormulaC14H6FN3O3
Molecular Weight283.22 g/mol
Exact Mass283.04
IUPAC Name4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H6FN3O3/c15-11-3-10(8-17)4-12(6-11)21-14-2-1-9(7-16)5-13(14)18(19)20/h1-6H
InChIKeyHVSRPEGEEVQAOC-UHFFFAOYSA-N
XLogP3.27
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 53.27
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-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
CID 104881318
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile (CID 102818063) is 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile?
The InChIKey is HVSRPEGEEVQAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6FN3O3/c15-11-3-10(8-17)4-12(6-11)21-14-2-1-9(7-16)5-13(14)18(19)20/h1-6H.
What are the key properties of 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile?
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile has a molecular weight of 283.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 102818063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).