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

C15H17NO5 — CID 550685

IUPAC3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17NO5/c1-14(2)11(21-13(18)15(3,4)12(14)17)9-5-7-10(8-6-9)16(19)20/h5-8,11H,1-4H3
InChIKeyZRDYCSSILVXCHI-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.81
Rot. Bonds2

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

3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione (PubChem CID 550685) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione
PubChem CID550685
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O
InChIInChI=1S/C15H17NO5/c1-14(2)11(21-13(18)15(3,4)12(14)17)9-5-7-10(8-6-9)16(19)20/h5-8,11H,1-4H3
InChIKeyZRDYCSSILVXCHI-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.81
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 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione (CID 550685) is 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione is CC1(C)C(=O)OC(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione?
The InChIKey is ZRDYCSSILVXCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-14(2)11(21-13(18)15(3,4)12(14)17)9-5-7-10(8-6-9)16(19)20/h5-8,11H,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione?
3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione has a molecular weight of 291.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-(4-nitrophenyl)oxane-2,4-dione is sourced from PubChem (CID 550685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).