[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate

C14H22N2O3 — CID 129016747

IUPAC[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate
SMILESN#COC1CCC(CC2CCC(ON=O)CC2)CC1
InChIInChI=1S/C14H22N2O3/c15-10-18-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)19-16-17/h11-14H,1-9H2
InChIKeyFEFOKGAPWXNZOL-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.69
Rot. Bonds5

About [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate

[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate (PubChem CID 129016747) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate.

Molecular Properties

Compound Name[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate
PubChem CID129016747
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate
SMILESN#COC1CCC(CC2CCC(ON=O)CC2)CC1
InChIInChI=1S/C14H22N2O3/c15-10-18-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)19-16-17/h11-14H,1-9H2
InChIKeyFEFOKGAPWXNZOL-UHFFFAOYSA-N
XLogP3.69
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate?
The IUPAC name of [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate (CID 129016747) is [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate.
What is the SMILES notation for [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate?
The canonical SMILES for [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate is N#COC1CCC(CC2CCC(ON=O)CC2)CC1.
What is the InChIKey of [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate?
The InChIKey is FEFOKGAPWXNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c15-10-18-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)19-16-17/h11-14H,1-9H2.
What are the key properties of [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate?
[4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate has a molecular weight of 266.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrosooxycyclohexyl)methyl]cyclohexyl] cyanate is sourced from PubChem (CID 129016747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).