[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate

C14H10N6O6 — CID 67876258

IUPAC[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate
SMILESCCC1(OC#N)[C@@H](OC#N)[C@H](OC#N)C(OC#N)[C@H](OC#N)[C@@H]1OC#N
InChIInChI=1S/C14H10N6O6/c1-2-14(26-8-20)12(24-6-18)10(22-4-16)9(21-3-15)11(23-5-17)13(14)25-7-19/h9-13H,2H2,1H3/t9?,10-,11+,12-,13-,14?/m0/s1
InChIKeyZBKKHPZOVLZMNH-OBYRSOGISA-N
MW358.27 g/mol
LogP-0.02
Rot. Bonds7

About [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate

[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate (PubChem CID 67876258) has the molecular formula C14H10N6O6 and a molecular weight of 358.27 g/mol. Its IUPAC name is [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate.

Molecular Properties

Compound Name[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate
PubChem CID67876258
Molecular FormulaC14H10N6O6
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate
SMILESCCC1(OC#N)[C@@H](OC#N)[C@H](OC#N)C(OC#N)[C@H](OC#N)[C@@H]1OC#N
InChIInChI=1S/C14H10N6O6/c1-2-14(26-8-20)12(24-6-18)10(22-4-16)9(21-3-15)11(23-5-17)13(14)25-7-19/h9-13H,2H2,1H3/t9?,10-,11+,12-,13-,14?/m0/s1
InChIKeyZBKKHPZOVLZMNH-OBYRSOGISA-N
XLogP-0.02
TPSA198.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate?
The IUPAC name of [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate (CID 67876258) is [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate.
What is the SMILES notation for [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate?
The canonical SMILES for [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate is CCC1(OC#N)[C@@H](OC#N)[C@H](OC#N)C(OC#N)[C@H](OC#N)[C@@H]1OC#N.
What is the InChIKey of [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate?
The InChIKey is ZBKKHPZOVLZMNH-OBYRSOGISA-N. The full InChI is InChI=1S/C14H10N6O6/c1-2-14(26-8-20)12(24-6-18)10(22-4-16)9(21-3-15)11(23-5-17)13(14)25-7-19/h9-13H,2H2,1H3/t9?,10-,11+,12-,13-,14?/m0/s1.
What are the key properties of [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate?
[(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate has a molecular weight of 358.27 g/mol, XLogP of -0.02, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S)-2,3,4,5,6-pentacyanato-3-ethylcyclohexyl] cyanate is sourced from PubChem (CID 67876258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).