[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury

C14H14HgNO2 — CID 145215504

IUPAC[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury
SMILESN#Cc1ccc(OC(=O)C2CCCCC2)cc1[Hg]
InChIInChI=1S/C14H14NO2.Hg/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12;/h6,8-9,12H,1-5H2;
InChIKeyDFIWFQREDDIAAW-UHFFFAOYSA-N
MW428.86 g/mol
LogP2.22
Rot. Bonds2

About [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury

[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury (PubChem CID 145215504) has the molecular formula C14H14HgNO2 and a molecular weight of 428.86 g/mol. Its IUPAC name is [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury.

Molecular Properties

Compound Name[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury
PubChem CID145215504
Molecular FormulaC14H14HgNO2
Molecular Weight428.86 g/mol
Exact Mass430.07
IUPAC Name[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury
SMILESN#Cc1ccc(OC(=O)C2CCCCC2)cc1[Hg]
InChIInChI=1S/C14H14NO2.Hg/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12;/h6,8-9,12H,1-5H2;
InChIKeyDFIWFQREDDIAAW-UHFFFAOYSA-N
XLogP2.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury?
The IUPAC name of [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury (CID 145215504) is [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury.
What is the SMILES notation for [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury?
The canonical SMILES for [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury is N#Cc1ccc(OC(=O)C2CCCCC2)cc1[Hg].
What is the InChIKey of [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury?
The InChIKey is DFIWFQREDDIAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14NO2.Hg/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12;/h6,8-9,12H,1-5H2;.
What are the key properties of [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury?
[2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury has a molecular weight of 428.86 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-(cyclohexanecarbonyloxy)phenyl]mercury is sourced from PubChem (CID 145215504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).