2-(2-fluorophenyl)-2,2-dinitroacetonitrile

C8H4FN3O4 — CID 141453913

IUPAC2-(2-fluorophenyl)-2,2-dinitroacetonitrile
SMILESN#CC(c1ccccc1F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H4FN3O4/c9-7-4-2-1-3-6(7)8(5-10,11(13)14)12(15)16/h1-4H
InChIKeySNEWUBZNRYSUII-UHFFFAOYSA-N
MW225.14 g/mol
LogP1.06
Rot. Bonds3

About 2-(2-fluorophenyl)-2,2-dinitroacetonitrile

2-(2-fluorophenyl)-2,2-dinitroacetonitrile (PubChem CID 141453913) has the molecular formula C8H4FN3O4 and a molecular weight of 225.14 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2,2-dinitroacetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2,2-dinitroacetonitrile
PubChem CID141453913
Molecular FormulaC8H4FN3O4
Molecular Weight225.14 g/mol
Exact Mass225.02
IUPAC Name2-(2-fluorophenyl)-2,2-dinitroacetonitrile
SMILESN#CC(c1ccccc1F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H4FN3O4/c9-7-4-2-1-3-6(7)8(5-10,11(13)14)12(15)16/h1-4H
InChIKeySNEWUBZNRYSUII-UHFFFAOYSA-N
XLogP1.06
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2,2-dinitroacetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2,2-dinitroacetonitrile (CID 141453913) is 2-(2-fluorophenyl)-2,2-dinitroacetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2,2-dinitroacetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2,2-dinitroacetonitrile is N#CC(c1ccccc1F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(2-fluorophenyl)-2,2-dinitroacetonitrile?
The InChIKey is SNEWUBZNRYSUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3O4/c9-7-4-2-1-3-6(7)8(5-10,11(13)14)12(15)16/h1-4H.
What are the key properties of 2-(2-fluorophenyl)-2,2-dinitroacetonitrile?
2-(2-fluorophenyl)-2,2-dinitroacetonitrile has a molecular weight of 225.14 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2,2-dinitroacetonitrile is sourced from PubChem (CID 141453913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).