3-(4-formylphenoxy)benzonitrile

C14H9NO2 — CID 13238539

IUPAC3-(4-formylphenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C14H9NO2/c15-9-12-2-1-3-14(8-12)17-13-6-4-11(10-16)5-7-13/h1-8,10H
InChIKeyVKFCACSYPRATBI-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.16
Rot. Bonds3

About 3-(4-formylphenoxy)benzonitrile

3-(4-formylphenoxy)benzonitrile (PubChem CID 13238539) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(4-formylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-(4-formylphenoxy)benzonitrile
PubChem CID13238539
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name3-(4-formylphenoxy)benzonitrile
SMILESN#Cc1cccc(Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C14H9NO2/c15-9-12-2-1-3-14(8-12)17-13-6-4-11(10-16)5-7-13/h1-8,10H
InChIKeyVKFCACSYPRATBI-UHFFFAOYSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-formylphenoxy)benzonitrile
CID 13238540
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
2-(4-formylphenoxy)benzene-1,4-dicarbonitrile
CID 175192999
3-(2-formylphenoxy)benzonitrile
CID 28603906
4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]benzaldehyde
CID 139680214
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
4-(3-fluoro-5-formylphenoxy)benzonitrile
CID 104881312
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
3-[3-(dimethylamino)phenoxy]benzonitrile
CID 102818049
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylphenoxy)benzonitrile?
The IUPAC name of 3-(4-formylphenoxy)benzonitrile (CID 13238539) is 3-(4-formylphenoxy)benzonitrile.
What is the SMILES notation for 3-(4-formylphenoxy)benzonitrile?
The canonical SMILES for 3-(4-formylphenoxy)benzonitrile is N#Cc1cccc(Oc2ccc(C=O)cc2)c1.
What is the InChIKey of 3-(4-formylphenoxy)benzonitrile?
The InChIKey is VKFCACSYPRATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c15-9-12-2-1-3-14(8-12)17-13-6-4-11(10-16)5-7-13/h1-8,10H.
What are the key properties of 3-(4-formylphenoxy)benzonitrile?
3-(4-formylphenoxy)benzonitrile has a molecular weight of 223.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylphenoxy)benzonitrile is sourced from PubChem (CID 13238539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).