5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione

C15H15NO5 — CID 788372

IUPAC5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C15H15NO5/c1-15(2)7-11(17)13(12(18)8-15)14(19)9-3-5-10(6-4-9)16(20)21/h3-6,13H,7-8H2,1-2H3
InChIKeyKESBOEBJMZKRMH-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.35
Rot. Bonds3

About 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione

5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione (PubChem CID 788372) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
PubChem CID788372
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C15H15NO5/c1-15(2)7-11(17)13(12(18)8-15)14(19)9-3-5-10(6-4-9)16(20)21/h3-6,13H,7-8H2,1-2H3
InChIKeyKESBOEBJMZKRMH-UHFFFAOYSA-N
XLogP2.35
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.35
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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Related Compounds

4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
1,7,7-trimethyl-3-(4-nitrobenzoyl)bicyclo[2.2.1]heptan-2-one
CID 85197093
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
CID 4013981
(4R,5S)-4-(4-nitrobenzoyl)-5-[(2S,3S)-3-(4-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98546550
(4-nitrophenyl)-(3,3,6,6-tetramethyloxan-2-yl)methanone
CID 90800279
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-benzoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
CID 7285269
methyl 2-[4-(4-nitrophenyl)benzoyl]cyclopentane-1-carboxylate
CID 138108991
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(2Z)-2-(4,4-dimethylpyrrolidin-2-ylidene)-1-(4-nitrophenyl)ethanone
CID 10848916
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione (CID 788372) is 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione?
The InChIKey is KESBOEBJMZKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-15(2)7-11(17)13(12(18)8-15)14(19)9-3-5-10(6-4-9)16(20)21/h3-6,13H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione has a molecular weight of 289.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-nitrobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 788372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).