4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile

C14H7FN2O4 — CID 104881318

IUPAC4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(C=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7FN2O4/c15-11-3-10(8-18)4-12(6-11)21-14-2-1-9(7-16)5-13(14)17(19)20/h1-6,8H
InChIKeySXFVFJSRBJSQAH-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.21
Rot. Bonds4

About 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile

4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile (PubChem CID 104881318) has the molecular formula C14H7FN2O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
PubChem CID104881318
Molecular FormulaC14H7FN2O4
Molecular Weight286.22 g/mol
Exact Mass286.04
IUPAC Name4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2cc(F)cc(C=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7FN2O4/c15-11-3-10(8-18)4-12(6-11)21-14-2-1-9(7-16)5-13(14)17(19)20/h1-6,8H
InChIKeySXFVFJSRBJSQAH-UHFFFAOYSA-N
XLogP3.21
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-(3-fluoro-5-formylphenoxy)benzonitrile
CID 104881312
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile (CID 104881318) is 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile is N#Cc1ccc(Oc2cc(F)cc(C=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile?
The InChIKey is SXFVFJSRBJSQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2O4/c15-11-3-10(8-18)4-12(6-11)21-14-2-1-9(7-16)5-13(14)17(19)20/h1-6,8H.
What are the key properties of 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile?
4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile has a molecular weight of 286.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 104881318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).