2,2-difluoro-2-nitroacetonitrile

C2F2N2O2 — CID 12695934

IUPAC2,2-difluoro-2-nitroacetonitrile
SMILESN#CC(F)(F)[N+](=O)[O-]
InChIInChI=1S/C2F2N2O2/c3-2(4,1-5)6(7)8
InChIKeyXETUIMDOPZNYSB-UHFFFAOYSA-N
MW122.03 g/mol
LogP0.38
Rot. Bonds1

About 2,2-difluoro-2-nitroacetonitrile

2,2-difluoro-2-nitroacetonitrile (PubChem CID 12695934) has the molecular formula C2F2N2O2 and a molecular weight of 122.03 g/mol. Its IUPAC name is 2,2-difluoro-2-nitroacetonitrile.

Molecular Properties

Compound Name2,2-difluoro-2-nitroacetonitrile
PubChem CID12695934
Molecular FormulaC2F2N2O2
Molecular Weight122.03 g/mol
Exact Mass121.99
IUPAC Name2,2-difluoro-2-nitroacetonitrile
SMILESN#CC(F)(F)[N+](=O)[O-]
InChIInChI=1S/C2F2N2O2/c3-2(4,1-5)6(7)8
InChIKeyXETUIMDOPZNYSB-UHFFFAOYSA-N
XLogP0.38
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.03
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

2-cyano-2,2-dinitroacetate
CID 23331492
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641
1-fluoro-1-nitroethanol
CID 19069852
2-(2-fluorophenyl)-2,2-dinitroacetonitrile
CID 141453913
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
aluminum;prop-2-enenitrile;trinitrate
CID 174932506
1,2-dichloro-1,1,2-trifluoro-2-nitroethane
CID 23278501
silver;prop-2-enenitrile;nitrate
CID 161335917
2-fluoro-2,2-dinitroacetaldehyde
CID 88797653
acetonitrile;nickel(2+);dinitrate;hexahydrate
CID 175187557
fluoromethanetricarbonitrile
CID 71372556
tris(nitric acid);scandium;tetrahydrate
CID 131874908

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-nitroacetonitrile?
The IUPAC name of 2,2-difluoro-2-nitroacetonitrile (CID 12695934) is 2,2-difluoro-2-nitroacetonitrile.
What is the SMILES notation for 2,2-difluoro-2-nitroacetonitrile?
The canonical SMILES for 2,2-difluoro-2-nitroacetonitrile is N#CC(F)(F)[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-2-nitroacetonitrile?
The InChIKey is XETUIMDOPZNYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2F2N2O2/c3-2(4,1-5)6(7)8.
What are the key properties of 2,2-difluoro-2-nitroacetonitrile?
2,2-difluoro-2-nitroacetonitrile has a molecular weight of 122.03 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-nitroacetonitrile is sourced from PubChem (CID 12695934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).