2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane

C12H14N2O6 — CID 125483526

IUPAC2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC1
InChIInChI=1S/C12H14N2O6/c1-12(2)6-19-11(20-7-12)9-4-3-8(13(15)16)5-10(9)14(17)18/h3-5,11H,6-7H2,1-2H3
InChIKeySDDQRPXJJDVIHL-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.57
Rot. Bonds3

About 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane

2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane (PubChem CID 125483526) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
PubChem CID125483526
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC1
InChIInChI=1S/C12H14N2O6/c1-12(2)6-19-11(20-7-12)9-4-3-8(13(15)16)5-10(9)14(17)18/h3-5,11H,6-7H2,1-2H3
InChIKeySDDQRPXJJDVIHL-UHFFFAOYSA-N
XLogP2.57
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(2,4-dinitrophenyl)piperidine
CID 15925829
(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58688030
2-(2,4-dinitrophenyl)azepane
CID 57177004
5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
CID 147160589
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
[2-(1,3-dioxolan-2-yl)-4-nitrophenyl] methanesulfonate
CID 23272938
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
5,5-dimethyl-2-(4-nitrophenyl)-1,3,2-dioxaphosphinane
CID 91045358

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane (CID 125483526) is 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane is CC1(C)COC(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])OC1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is SDDQRPXJJDVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(2)6-19-11(20-7-12)9-4-3-8(13(15)16)5-10(9)14(17)18/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane?
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 282.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 125483526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).