3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile

C14H7FN2O4 — CID 107665695

IUPAC3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H7FN2O4/c15-11-5-9(7-16)1-3-13(11)21-14-4-2-10(8-18)6-12(14)17(19)20/h1-6,8H
InChIKeyDUGBABXYKPAUQY-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.21
Rot. Bonds4

About 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile

3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile (PubChem CID 107665695) has the molecular formula C14H7FN2O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
PubChem CID107665695
Molecular FormulaC14H7FN2O4
Molecular Weight286.22 g/mol
Exact Mass286.04
IUPAC Name3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=O)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H7FN2O4/c15-11-5-9(7-16)1-3-13(11)21-14-4-2-10(8-18)6-12(14)17(19)20/h1-6,8H
InChIKeyDUGBABXYKPAUQY-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'}

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Related Compounds

4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 27815691
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-(3-fluoro-5-formylphenoxy)-3-nitrobenzonitrile
CID 104881318
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
3-(5-formyl-2-methoxyphenoxy)-4-nitrobenzonitrile
CID 133477959
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile (CID 107665695) is 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile is N#Cc1ccc(Oc2ccc(C=O)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile?
The InChIKey is DUGBABXYKPAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2O4/c15-11-5-9(7-16)1-3-13(11)21-14-4-2-10(8-18)6-12(14)17(19)20/h1-6,8H.
What are the key properties of 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile?
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile 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 3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile is sourced from PubChem (CID 107665695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).