(3-nitro-2-pyridinyl) trifluoromethanesulfonate

C6H3F3N2O5S — CID 3252111

IUPAC(3-nitro-2-pyridinyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-4(11(12)13)2-1-3-10-5/h1-3H
InChIKeyBZTKUWFNUZSRKT-UHFFFAOYSA-N
MW272.16 g/mol
LogP1.22
Rot. Bonds3

About (3-nitro-2-pyridinyl) trifluoromethanesulfonate

(3-nitro-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 3252111) has the molecular formula C6H3F3N2O5S and a molecular weight of 272.16 g/mol. Its IUPAC name is (3-nitro-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-nitro-2-pyridinyl) trifluoromethanesulfonate
PubChem CID3252111
Molecular FormulaC6H3F3N2O5S
Molecular Weight272.16 g/mol
Exact Mass271.97
IUPAC Name(3-nitro-2-pyridinyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-4(11(12)13)2-1-3-10-5/h1-3H
InChIKeyBZTKUWFNUZSRKT-UHFFFAOYSA-N
XLogP1.22
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-3-nitropyridine
CID 253219
2-(Difluoromethoxy)-5-nitropyridine
CID 53403752
(Z)-dimethylamino-[(5-nitro-2-pyridinyl)oxyimino]-oxidoazanium
CID 10823160
(E)-dimethylamino-[(5-nitro-2-pyridinyl)oxyimino]-oxidoazanium
CID 44413680
5-Nitro-2-pyridinyl 1,1,1-trifluoromethanesulfonate
CID 4418041
3-Nitro-2-(trifluoromethoxy)pyridine
CID 19034953
(3-Nitropyridin-4-yl) trifluoromethanesulfonate
CID 134968137
2(1h)-pyridinone, 5-nitro-, silver(1+) salt
CID 165430206
5-Nitro-2-(trifluoromethoxy)pyridine
CID 118989303
2-(Difluoromethoxy)-3-nitropyridine
CID 19034729
3-Nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 25248698
2-(2,2-Difluoroethoxy)-3-nitropyridine
CID 58413333

Frequently Asked Questions

What is the IUPAC name of (3-nitro-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (3-nitro-2-pyridinyl) trifluoromethanesulfonate (CID 3252111) is (3-nitro-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-nitro-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (3-nitro-2-pyridinyl) trifluoromethanesulfonate is O=[N+]([O-])c1cccnc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-nitro-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is BZTKUWFNUZSRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O5S/c7-6(8,9)17(14,15)16-5-4(11(12)13)2-1-3-10-5/h1-3H.
What are the key properties of (3-nitro-2-pyridinyl) trifluoromethanesulfonate?
(3-nitro-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 272.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 3252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).