5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane

C12H19NO4 — CID 14769315

IUPAC5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
SMILESCC1(C)OCC(C2=CCCCC2)([N+](=O)[O-])CO1
InChIInChI=1S/C12H19NO4/c1-11(2)16-8-12(9-17-11,13(14)15)10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3
InChIKeySZWXOVLTJDHEHI-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.29
Rot. Bonds2

About 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane

5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane (PubChem CID 14769315) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
PubChem CID14769315
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane
SMILESCC1(C)OCC(C2=CCCCC2)([N+](=O)[O-])CO1
InChIInChI=1S/C12H19NO4/c1-11(2)16-8-12(9-17-11,13(14)15)10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3
InChIKeySZWXOVLTJDHEHI-UHFFFAOYSA-N
XLogP2.29
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane?
The IUPAC name of 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane (CID 14769315) is 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane.
What is the SMILES notation for 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane?
The canonical SMILES for 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane is CC1(C)OCC(C2=CCCCC2)([N+](=O)[O-])CO1.
What is the InChIKey of 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane?
The InChIKey is SZWXOVLTJDHEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2)16-8-12(9-17-11,13(14)15)10-6-4-3-5-7-10/h6H,3-5,7-9H2,1-2H3.
What are the key properties of 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane?
5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane has a molecular weight of 241.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-2,2-dimethyl-5-nitro-1,3-dioxane is sourced from PubChem (CID 14769315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).