6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile

C7H2F3N3O2 — CID 133097281

IUPAC6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C7H2F3N3O2/c8-7(9,10)4-1-2-6(13(14)15)12-5(4)3-11/h1-2H
InChIKeyKUXHWBIXZKKKAL-UHFFFAOYSA-N
MW217.11 g/mol
LogP1.88
Rot. Bonds1

About 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile

6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 133097281) has the molecular formula C7H2F3N3O2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID133097281
Molecular FormulaC7H2F3N3O2
Molecular Weight217.11 g/mol
Exact Mass217.01
IUPAC Name6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C7H2F3N3O2/c8-7(9,10)4-1-2-6(13(14)15)12-5(4)3-11/h1-2H
InChIKeyKUXHWBIXZKKKAL-UHFFFAOYSA-N
XLogP1.88
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 133097281) is 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nc([N+](=O)[O-])ccc1C(F)(F)F.
What is the InChIKey of 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is KUXHWBIXZKKKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N3O2/c8-7(9,10)4-1-2-6(13(14)15)12-5(4)3-11/h1-2H.
What are the key properties of 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile?
6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 217.11 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 133097281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).