cyclohexyloxy nitrate

C6H11NO4 — CID 100959003

IUPACcyclohexyloxy nitrate
SMILESO=[N+]([O-])OOC1CCCCC1
InChIInChI=1S/C6H11NO4/c8-7(9)11-10-6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyQWPADFLBZLUSNM-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.46
Rot. Bonds3

About cyclohexyloxy nitrate

cyclohexyloxy nitrate (PubChem CID 100959003) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is cyclohexyloxy nitrate.

Molecular Properties

Compound Namecyclohexyloxy nitrate
PubChem CID100959003
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namecyclohexyloxy nitrate
SMILESO=[N+]([O-])OOC1CCCCC1
InChIInChI=1S/C6H11NO4/c8-7(9)11-10-6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyQWPADFLBZLUSNM-UHFFFAOYSA-N
XLogP1.46
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyloxy nitrate?
The IUPAC name of cyclohexyloxy nitrate (CID 100959003) is cyclohexyloxy nitrate.
What is the SMILES notation for cyclohexyloxy nitrate?
The canonical SMILES for cyclohexyloxy nitrate is O=[N+]([O-])OOC1CCCCC1.
What is the InChIKey of cyclohexyloxy nitrate?
The InChIKey is QWPADFLBZLUSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c8-7(9)11-10-6-4-2-1-3-5-6/h6H,1-5H2.
What are the key properties of cyclohexyloxy nitrate?
cyclohexyloxy nitrate has a molecular weight of 161.16 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxy nitrate is sourced from PubChem (CID 100959003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).