4-phenoxybenzoyl cyanide

C14H9NO2 — CID 20510497

IUPAC4-phenoxybenzoyl cyanide
SMILESN#CC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H9NO2/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H
InChIKeyDATMSRWUAYYJEB-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.19
Rot. Bonds3

About 4-phenoxybenzoyl cyanide

4-phenoxybenzoyl cyanide (PubChem CID 20510497) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-phenoxybenzoyl cyanide.

Molecular Properties

Compound Name4-phenoxybenzoyl cyanide
PubChem CID20510497
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name4-phenoxybenzoyl cyanide
SMILESN#CC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H9NO2/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H
InChIKeyDATMSRWUAYYJEB-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-phenoxyphenoxy)benzoyl fluoride
CID 19017949
4-phenoxybenzoyl bromide
CID 116924551
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
1-(4-phenoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920829
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
1-[3-[2-oxo-2-(4-phenoxyphenyl)acetyl]phenyl]-2-(4-phenoxyphenyl)ethane-1,2-dione
CID 20508401
2-cyano-N-[1-(4-phenoxyphenyl)ethylideneamino]acetamide
CID 5171584
(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
CID 140739595
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974

Frequently Asked Questions

What is the IUPAC name of 4-phenoxybenzoyl cyanide?
The IUPAC name of 4-phenoxybenzoyl cyanide (CID 20510497) is 4-phenoxybenzoyl cyanide.
What is the SMILES notation for 4-phenoxybenzoyl cyanide?
The canonical SMILES for 4-phenoxybenzoyl cyanide is N#CC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxybenzoyl cyanide?
The InChIKey is DATMSRWUAYYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c15-10-14(16)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9H.
What are the key properties of 4-phenoxybenzoyl cyanide?
4-phenoxybenzoyl cyanide has a molecular weight of 223.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxybenzoyl cyanide is sourced from PubChem (CID 20510497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).