(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate

C7H5F3N2O5S — CID 86079677

IUPAC(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O5S/c1-4-2-6(11-3-5(4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3
InChIKeyBJBHWGBPLSKQBH-UHFFFAOYSA-N
MW286.19 g/mol
LogP1.53
Rot. Bonds3

About (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate

(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate (PubChem CID 86079677) has the molecular formula C7H5F3N2O5S and a molecular weight of 286.19 g/mol. Its IUPAC name is (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
PubChem CID86079677
Molecular FormulaC7H5F3N2O5S
Molecular Weight286.19 g/mol
Exact Mass285.99
IUPAC Name(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)ncc1[N+](=O)[O-]
InChIInChI=1S/C7H5F3N2O5S/c1-4-2-6(11-3-5(4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3
InChIKeyBJBHWGBPLSKQBH-UHFFFAOYSA-N
XLogP1.53
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate (CID 86079677) is (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)ncc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate?
The InChIKey is BJBHWGBPLSKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O5S/c1-4-2-6(11-3-5(4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3.
What are the key properties of (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate?
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate has a molecular weight of 286.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 86079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).