2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile

C15H7FN2O2 — CID 123808636

IUPAC2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C=O)cc2C#N)cc1F
InChIInChI=1S/C15H7FN2O2/c1-18-14-4-3-12(7-13(14)16)20-15-5-2-10(9-19)6-11(15)8-17/h2-7,9H
InChIKeyYJNVHTKOBVWTTJ-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile

2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile (PubChem CID 123808636) has the molecular formula C15H7FN2O2 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
PubChem CID123808636
Molecular FormulaC15H7FN2O2
Molecular Weight266.23 g/mol
Exact Mass266.05
IUPAC Name2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C=O)cc2C#N)cc1F
InChIInChI=1S/C15H7FN2O2/c1-18-14-4-3-12(7-13(14)16)20-15-5-2-10(9-19)6-11(15)8-17/h2-7,9H
InChIKeyYJNVHTKOBVWTTJ-UHFFFAOYSA-N
XLogP3.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-formyl-2-(3,4,5-trifluorophenoxy)benzonitrile
CID 86724189
2-(4-bromophenoxy)-5-formylbenzonitrile
CID 114063339
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
2-[3-chloro-4-(trifluoromethyl)phenoxy]-5-formylbenzonitrile
CID 87170517
2-fluoro-4-(4-formylphenoxy)benzonitrile;4-fluoro-2-(4-formylphenoxy)benzonitrile
CID 162039414
2-(5-bromo-2-fluorophenoxy)-5-formylbenzonitrile
CID 114063362
2-(2-fluoro-4-formylphenoxy)-5-(trifluoromethyl)benzonitrile
CID 118679156
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
CID 58996515

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile?
The IUPAC name of 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile (CID 123808636) is 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile.
What is the SMILES notation for 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile?
The canonical SMILES for 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile is [C-]#[N+]c1ccc(Oc2ccc(C=O)cc2C#N)cc1F.
What is the InChIKey of 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile?
The InChIKey is YJNVHTKOBVWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7FN2O2/c1-18-14-4-3-12(7-13(14)16)20-15-5-2-10(9-19)6-11(15)8-17/h2-7,9H.
What are the key properties of 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile?
2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile has a molecular weight of 266.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isocyanophenoxy)-5-formylbenzonitrile is sourced from PubChem (CID 123808636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).