(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate

C12H11F3N2O4S — CID 170548547

IUPAC(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)cc2CO1
InChIInChI=1S/C12H11F3N2O4S/c1-11(2)4-9-8(6-20-11)3-7(5-16)10(17-9)21-22(18,19)12(13,14)15/h3H,4,6H2,1-2H3
InChIKeyAGWMHSQSMBIZPJ-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.03
Rot. Bonds2

About (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate

(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate (PubChem CID 170548547) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
PubChem CID170548547
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate
SMILESCC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)cc2CO1
InChIInChI=1S/C12H11F3N2O4S/c1-11(2)4-9-8(6-20-11)3-7(5-16)10(17-9)21-22(18,19)12(13,14)15/h3H,4,6H2,1-2H3
InChIKeyAGWMHSQSMBIZPJ-UHFFFAOYSA-N
XLogP2.03
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate (CID 170548547) is (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate is CC1(C)Cc2nc(OS(=O)(=O)C(F)(F)F)c(C#N)cc2CO1.
What is the InChIKey of (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
The InChIKey is AGWMHSQSMBIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c1-11(2)4-9-8(6-20-11)3-7(5-16)10(17-9)21-22(18,19)12(13,14)15/h3H,4,6H2,1-2H3.
What are the key properties of (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate?
(3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate has a molecular weight of 336.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 170548547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).