1-(2-nitrocyclohexyl)azocane

C13H24N2O2 — CID 163524985

IUPAC1-(2-nitrocyclohexyl)azocane
SMILESO=[N+]([O-])C1CCCCC1N1CCCCCCC1
InChIInChI=1S/C13H24N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-6-2-1-3-7-11-14/h12-13H,1-11H2
InChIKeyDNZDFWKINUORCS-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.84
Rot. Bonds2

About 1-(2-nitrocyclohexyl)azocane

1-(2-nitrocyclohexyl)azocane (PubChem CID 163524985) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(2-nitrocyclohexyl)azocane.

Molecular Properties

Compound Name1-(2-nitrocyclohexyl)azocane
PubChem CID163524985
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(2-nitrocyclohexyl)azocane
SMILESO=[N+]([O-])C1CCCCC1N1CCCCCCC1
InChIInChI=1S/C13H24N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-6-2-1-3-7-11-14/h12-13H,1-11H2
InChIKeyDNZDFWKINUORCS-UHFFFAOYSA-N
XLogP2.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(2-nitrocyclohexyl)azocane?
The IUPAC name of 1-(2-nitrocyclohexyl)azocane (CID 163524985) is 1-(2-nitrocyclohexyl)azocane.
What is the SMILES notation for 1-(2-nitrocyclohexyl)azocane?
The canonical SMILES for 1-(2-nitrocyclohexyl)azocane is O=[N+]([O-])C1CCCCC1N1CCCCCCC1.
What is the InChIKey of 1-(2-nitrocyclohexyl)azocane?
The InChIKey is DNZDFWKINUORCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-6-2-1-3-7-11-14/h12-13H,1-11H2.
What are the key properties of 1-(2-nitrocyclohexyl)azocane?
1-(2-nitrocyclohexyl)azocane has a molecular weight of 240.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrocyclohexyl)azocane is sourced from PubChem (CID 163524985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).