3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide

C14H22N2O3 — CID 135380276

IUPAC3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide
SMILESCCOC(=O)C(=[N+]([O-])C1CCCCC1)C(C)(C)C#N
InChIInChI=1S/C14H22N2O3/c1-4-19-13(17)12(14(2,3)10-15)16(18)11-8-6-5-7-9-11/h11H,4-9H2,1-3H3
InChIKeyMGZPHNOBWHYEFF-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.38
Rot. Bonds4

About 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide

3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide (PubChem CID 135380276) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide.

Molecular Properties

Compound Name3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide
PubChem CID135380276
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide
SMILESCCOC(=O)C(=[N+]([O-])C1CCCCC1)C(C)(C)C#N
InChIInChI=1S/C14H22N2O3/c1-4-19-13(17)12(14(2,3)10-15)16(18)11-8-6-5-7-9-11/h11H,4-9H2,1-3H3
InChIKeyMGZPHNOBWHYEFF-UHFFFAOYSA-N
XLogP2.38
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide?
The IUPAC name of 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide (CID 135380276) is 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide.
What is the SMILES notation for 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide?
The canonical SMILES for 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide is CCOC(=O)C(=[N+]([O-])C1CCCCC1)C(C)(C)C#N.
What is the InChIKey of 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide?
The InChIKey is MGZPHNOBWHYEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-19-13(17)12(14(2,3)10-15)16(18)11-8-6-5-7-9-11/h11H,4-9H2,1-3H3.
What are the key properties of 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide?
3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide has a molecular weight of 266.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-cyclohexyl-1-ethoxy-3-methyl-1-oxobutan-2-imine oxide is sourced from PubChem (CID 135380276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).