2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione

C14H19NO6 — CID 59518450

IUPAC2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H19NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8H,6H2,1-5H3
InChIKeyANAZZDUPYKMUEL-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.86
Rot. Bonds4

About 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione (PubChem CID 59518450) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione
PubChem CID59518450
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H19NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8H,6H2,1-5H3
InChIKeyANAZZDUPYKMUEL-UHFFFAOYSA-N
XLogP0.86
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.86
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 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione (CID 59518450) is 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione is CC(C[N+](=O)[O-])C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is ANAZZDUPYKMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-7(6-15(20)21)9(16)8-10(17)13(2,3)12(19)14(4,5)11(8)18/h7-8H,6H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 297.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(2-methyl-3-nitropropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 59518450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).