N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide

C14H22N4O4 — CID 139210722

IUPACN,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide
SMILES[O-][N+](=CC=[N+]([O-])C1CCCCC1=NO)C1CCCCC1=NO
InChIInChI=1S/C14H22N4O4/c19-15-11-5-1-3-7-13(11)17(21)9-10-18(22)14-8-4-2-6-12(14)16-20/h9-10,13-14,19-20H,1-8H2
InChIKeyQGXNULWMDLFNQU-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.69
Rot. Bonds3

About N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide

N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide (PubChem CID 139210722) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide
PubChem CID139210722
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC NameN,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide
SMILES[O-][N+](=CC=[N+]([O-])C1CCCCC1=NO)C1CCCCC1=NO
InChIInChI=1S/C14H22N4O4/c19-15-11-5-1-3-7-13(11)17(21)9-10-18(22)14-8-4-2-6-12(14)16-20/h9-10,13-14,19-20H,1-8H2
InChIKeyQGXNULWMDLFNQU-UHFFFAOYSA-N
XLogP1.69
TPSA117.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide?
The IUPAC name of N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide (CID 139210722) is N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide.
What is the SMILES notation for N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide?
The canonical SMILES for N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide is [O-][N+](=CC=[N+]([O-])C1CCCCC1=NO)C1CCCCC1=NO.
What is the InChIKey of N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide?
The InChIKey is QGXNULWMDLFNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c19-15-11-5-1-3-7-13(11)17(21)9-10-18(22)14-8-4-2-6-12(14)16-20/h9-10,13-14,19-20H,1-8H2.
What are the key properties of N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide?
N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide has a molecular weight of 310.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hydroxyiminocyclohexyl)ethane-1,2-diimine oxide is sourced from PubChem (CID 139210722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).