cyanomethyl 2,3,4,5,6-pentacyanobenzoate

C14H2N6O2 — CID 166175155

IUPACcyanomethyl 2,3,4,5,6-pentacyanobenzoate
SMILESN#CCOC(=O)c1c(C#N)c(C#N)c(C#N)c(C#N)c1C#N
InChIInChI=1S/C14H2N6O2/c15-1-2-22-14(21)13-11(6-19)9(4-17)8(3-16)10(5-18)12(13)7-20/h2H2
InChIKeyYRXIENFTUQGNGF-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.73
Rot. Bonds2

About cyanomethyl 2,3,4,5,6-pentacyanobenzoate

cyanomethyl 2,3,4,5,6-pentacyanobenzoate (PubChem CID 166175155) has the molecular formula C14H2N6O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is cyanomethyl 2,3,4,5,6-pentacyanobenzoate.

Molecular Properties

Compound Namecyanomethyl 2,3,4,5,6-pentacyanobenzoate
PubChem CID166175155
Molecular FormulaC14H2N6O2
Molecular Weight286.21 g/mol
Exact Mass286.02
IUPAC Namecyanomethyl 2,3,4,5,6-pentacyanobenzoate
SMILESN#CCOC(=O)c1c(C#N)c(C#N)c(C#N)c(C#N)c1C#N
InChIInChI=1S/C14H2N6O2/c15-1-2-22-14(21)13-11(6-19)9(4-17)8(3-16)10(5-18)12(13)7-20/h2H2
InChIKeyYRXIENFTUQGNGF-UHFFFAOYSA-N
XLogP0.73
TPSA169.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2,3,4,5,6-pentacyanobenzoate?
The IUPAC name of cyanomethyl 2,3,4,5,6-pentacyanobenzoate (CID 166175155) is cyanomethyl 2,3,4,5,6-pentacyanobenzoate.
What is the SMILES notation for cyanomethyl 2,3,4,5,6-pentacyanobenzoate?
The canonical SMILES for cyanomethyl 2,3,4,5,6-pentacyanobenzoate is N#CCOC(=O)c1c(C#N)c(C#N)c(C#N)c(C#N)c1C#N.
What is the InChIKey of cyanomethyl 2,3,4,5,6-pentacyanobenzoate?
The InChIKey is YRXIENFTUQGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H2N6O2/c15-1-2-22-14(21)13-11(6-19)9(4-17)8(3-16)10(5-18)12(13)7-20/h2H2.
What are the key properties of cyanomethyl 2,3,4,5,6-pentacyanobenzoate?
cyanomethyl 2,3,4,5,6-pentacyanobenzoate has a molecular weight of 286.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2,3,4,5,6-pentacyanobenzoate is sourced from PubChem (CID 166175155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).