2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one

C14H10F3NO4 — CID 175282243

IUPAC2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
SMILESO=C1CCC=CC1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)8-5-6-9(11(7-8)18(21)22)13(20)10-3-1-2-4-12(10)19/h1,3,5-7,10H,2,4H2
InChIKeyGKQACUCBAGZGAZ-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one

2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one (PubChem CID 175282243) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
PubChem CID175282243
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one
SMILESO=C1CCC=CC1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)8-5-6-9(11(7-8)18(21)22)13(20)10-3-1-2-4-12(10)19/h1,3,5-7,10H,2,4H2
InChIKeyGKQACUCBAGZGAZ-UHFFFAOYSA-N
XLogP3.33
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

8-[2-nitro-4-(trifluoromethyl)benzoyl]spiro[3.5]nonane-7,9-dione
CID 177357156
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
CID 175469139
CID 175469139
7-[2-nitro-4-(trifluoromethyl)benzoyl]-1,1-dioxo-1λ6-thiaspiro[4.5]decane-6,8-dione
CID 23051935
3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
CID 156596513
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 96519556
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
2-(4-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 151936307
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120655817

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one (CID 175282243) is 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one is O=C1CCC=CC1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one?
The InChIKey is GKQACUCBAGZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c15-14(16,17)8-5-6-9(11(7-8)18(21)22)13(20)10-3-1-2-4-12(10)19/h1,3,5-7,10H,2,4H2.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one?
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one has a molecular weight of 313.23 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohex-3-en-1-one is sourced from PubChem (CID 175282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).