4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile

C14H11F3N4O — CID 154708361

IUPAC4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=[N+]=[N-])C(=O)N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-7-9(3-4-10(11)8-18)12(20-19)13(22)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2
InChIKeyJIIPJWGIZAYDNN-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.22
Rot. Bonds2

About 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile

4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile (PubChem CID 154708361) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile
PubChem CID154708361
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(=[N+]=[N-])C(=O)N2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-7-9(3-4-10(11)8-18)12(20-19)13(22)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2
InChIKeyJIIPJWGIZAYDNN-UHFFFAOYSA-N
XLogP2.22
TPSA80.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile (CID 154708361) is 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(=[N+]=[N-])C(=O)N2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JIIPJWGIZAYDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c15-14(16,17)11-7-9(3-4-10(11)8-18)12(20-19)13(22)21-5-1-2-6-21/h3-4,7H,1-2,5-6H2.
What are the key properties of 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile?
4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 308.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-diazo-2-oxo-2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154708361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).