3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one

C19H16F3NO4S — CID 139763674

IUPAC3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=1S/C19H16F3NO4S/c1-2-7-28-18-11-4-3-10(8-11)16(24)15(18)17(25)13-6-5-12(19(20,21)22)9-14(13)23(26)27/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyYYJDWGYABZIGGV-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.97
Rot. Bonds6

About 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one

3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139763674) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID139763674
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=1S/C19H16F3NO4S/c1-2-7-28-18-11-4-3-10(8-11)16(24)15(18)17(25)13-6-5-12(19(20,21)22)9-14(13)23(26)27/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyYYJDWGYABZIGGV-UHFFFAOYSA-N
XLogP4.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763676
CID 175469139
CID 175469139
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
[(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
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54241457
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387
3-[[2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxocyclohexylidene]amino]propanoic acid
CID 156596513

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one (CID 139763674) is 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one is C=CCSC1=C(C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)C2CCC1C2.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YYJDWGYABZIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-2-7-28-18-11-4-3-10(8-11)16(24)15(18)17(25)13-6-5-12(19(20,21)22)9-14(13)23(26)27/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one?
3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 411.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).