2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione

C12H19NO6 — CID 25029947

IUPAC2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC(C[N+](=O)[O-])C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H19NO6/c1-7(2)5-8(6-13(16)17)9-10(14)18-12(3,4)19-11(9)15/h7-9H,5-6H2,1-4H3
InChIKeyFVQALALXVHXLPY-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.38
Rot. Bonds5

About 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione (PubChem CID 25029947) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione
PubChem CID25029947
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC(C[N+](=O)[O-])C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H19NO6/c1-7(2)5-8(6-13(16)17)9-10(14)18-12(3,4)19-11(9)15/h7-9H,5-6H2,1-4H3
InChIKeyFVQALALXVHXLPY-UHFFFAOYSA-N
XLogP1.38
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione (CID 25029947) is 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione is CC(C)CC(C[N+](=O)[O-])C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione?
The InChIKey is FVQALALXVHXLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-7(2)5-8(6-13(16)17)9-10(14)18-12(3,4)19-11(9)15/h7-9H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione has a molecular weight of 273.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methyl-1-nitropentan-2-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 25029947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).