2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one

C16H19NO3 — CID 54572172

IUPAC2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCC1=C(C)C(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIInChI=1S/C16H19NO3/c1-10-9-16(3,4)14(15(18)11(10)2)12-5-7-13(8-6-12)17(19)20/h5-8,14H,9H2,1-4H3
InChIKeyZYBUMDGIUQTSLH-UHFFFAOYSA-N
MW273.33 g/mol
LogP4.01
Rot. Bonds2

About 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one

2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one (PubChem CID 54572172) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
PubChem CID54572172
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCC1=C(C)C(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIInChI=1S/C16H19NO3/c1-10-9-16(3,4)14(15(18)11(10)2)12-5-7-13(8-6-12)17(19)20/h5-8,14H,9H2,1-4H3
InChIKeyZYBUMDGIUQTSLH-UHFFFAOYSA-N
XLogP4.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
5-(4-nitrophenyl)-5H-tetrazole
CID 174394321
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577758
7-(4-nitrophenyl)spiro[3.5]nonan-2-one
CID 176741936
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
4-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 117060490
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261

Frequently Asked Questions

What is the IUPAC name of 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one (CID 54572172) is 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one is CC1=C(C)C(=O)C(c2ccc([N+](=O)[O-])cc2)C(C)(C)C1.
What is the InChIKey of 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one?
The InChIKey is ZYBUMDGIUQTSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-9-16(3,4)14(15(18)11(10)2)12-5-7-13(8-6-12)17(19)20/h5-8,14H,9H2,1-4H3.
What are the key properties of 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one?
2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,5-tetramethyl-6-(4-nitrophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 54572172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).