2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C12H7F6N3O6 — CID 160767984

IUPAC2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCOc1ncc([N+](=O)[O-])cc1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7N3O3.C4F6O3/c1-2-14-8-6(4-9)3-7(5-10-8)11(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,5H,2H2,1H3;
InChIKeyRYXYGXOKBAILGG-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.44
Rot. Bonds3

About 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 160767984) has the molecular formula C12H7F6N3O6 and a molecular weight of 403.19 g/mol. Its IUPAC name is 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID160767984
Molecular FormulaC12H7F6N3O6
Molecular Weight403.19 g/mol
Exact Mass403.02
IUPAC Name2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCCOc1ncc([N+](=O)[O-])cc1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7N3O3.C4F6O3/c1-2-14-8-6(4-9)3-7(5-10-8)11(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,5H,2H2,1H3;
InChIKeyRYXYGXOKBAILGG-UHFFFAOYSA-N
XLogP2.44
TPSA132.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 160767984) is 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is CCOc1ncc([N+](=O)[O-])cc1C#N.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is RYXYGXOKBAILGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C4F6O3/c1-2-14-8-6(4-9)3-7(5-10-8)11(12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h3,5H,2H2,1H3;.
What are the key properties of 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 403.19 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-nitropyridine-3-carbonitrile;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 160767984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).