3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione

C14H15NO5 — CID 2905521

IUPAC3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c1-8-11(20-13(17)14(2,3)12(8)16)9-4-6-10(7-5-9)15(18)19/h4-8,11H,1-3H3
InChIKeyLBIIJNHUKQSKIJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.42
Rot. Bonds2

About 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione

3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione (PubChem CID 2905521) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
PubChem CID2905521
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c1-8-11(20-13(17)14(2,3)12(8)16)9-4-6-10(7-5-9)15(18)19/h4-8,11H,1-3H3
InChIKeyLBIIJNHUKQSKIJ-UHFFFAOYSA-N
XLogP2.42
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The IUPAC name of 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione (CID 2905521) is 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The canonical SMILES for 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione is CC1C(=O)C(C)(C)C(=O)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The InChIKey is LBIIJNHUKQSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-11(20-13(17)14(2,3)12(8)16)9-4-6-10(7-5-9)15(18)19/h4-8,11H,1-3H3.
What are the key properties of 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione?
3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione has a molecular weight of 277.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-6-(4-nitrophenyl)oxane-2,4-dione is sourced from PubChem (CID 2905521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).