3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one

C15H14F3N3O4 — CID 135411656

IUPAC3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C15H14F3N3O4/c1-14(2)6-11(22)13(12(23)7-14)20-19-9-4-3-8(15(16,17)18)5-10(9)21(24)25/h3-5,22H,6-7H2,1-2H3/b20-19+
InChIKeyWGEGYFVWEHLIJJ-FMQUCBEESA-N
MW357.29 g/mol
LogP4.86
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one (PubChem CID 135411656) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
PubChem CID135411656
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C15H14F3N3O4/c1-14(2)6-11(22)13(12(23)7-14)20-19-9-4-3-8(15(16,17)18)5-10(9)21(24)25/h3-5,22H,6-7H2,1-2H3/b20-19+
InChIKeyWGEGYFVWEHLIJJ-FMQUCBEESA-N
XLogP4.86
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
CID 136746762
2-[(2-bromophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135537858
6-fluoro-3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 135836832
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 3559649
2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile
CID 136504806
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135659940
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135444406
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one (CID 135411656) is 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one?
The InChIKey is WGEGYFVWEHLIJJ-FMQUCBEESA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-14(2)6-11(22)13(12(23)7-14)20-19-9-4-3-8(15(16,17)18)5-10(9)21(24)25/h3-5,22H,6-7H2,1-2H3/b20-19+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one has a molecular weight of 357.29 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135411656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).