2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile

C13H7F3N2O2 — CID 115911319

IUPAC2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)7-1-2-10(6(3-7)5-17)18-11(19)8-4-9(8)12(18)20/h1-3,8-9H,4H2
InChIKeyHVCJHEOEIUJIDI-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.09
Rot. Bonds1

About 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 115911319) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID115911319
Molecular FormulaC13H7F3N2O2
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)7-1-2-10(6(3-7)5-17)18-11(19)8-4-9(8)12(18)20/h1-3,8-9H,4H2
InChIKeyHVCJHEOEIUJIDI-UHFFFAOYSA-N
XLogP2.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-fluorobenzonitrile
CID 82015611
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729
2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153554
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-(trifluoromethyl)benzonitrile
CID 102883416
2-(2-formylpiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 62663598
2-(5-azaspiro[2.5]octan-5-yl)-5-(trifluoromethyl)benzonitrile
CID 133480905
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-fluorobenzonitrile
CID 82683287
2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 62547609
2-(2,5-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzonitrile
CID 43544774

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile (CID 115911319) is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1C(=O)C2CC2C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is HVCJHEOEIUJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)7-1-2-10(6(3-7)5-17)18-11(19)8-4-9(8)12(18)20/h1-3,8-9H,4H2.
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile?
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 280.21 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).