(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate

C9H10N2O3S — CID 170993472

IUPAC(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)cc(C#N)n1
InChIInChI=1S/C9H10N2O3S/c1-7-3-8(4-9(5-10)11-7)6-14-15(2,12)13/h3-4H,6H2,1-2H3
InChIKeyYYWCWLIQQOGATE-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.74
Rot. Bonds3

About (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate

(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate (PubChem CID 170993472) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate
PubChem CID170993472
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)cc(C#N)n1
InChIInChI=1S/C9H10N2O3S/c1-7-3-8(4-9(5-10)11-7)6-14-15(2,12)13/h3-4H,6H2,1-2H3
InChIKeyYYWCWLIQQOGATE-UHFFFAOYSA-N
XLogP0.74
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate?
The IUPAC name of (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate (CID 170993472) is (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)cc(C#N)n1.
What is the InChIKey of (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate?
The InChIKey is YYWCWLIQQOGATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-7-3-8(4-9(5-10)11-7)6-14-15(2,12)13/h3-4H,6H2,1-2H3.
What are the key properties of (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate?
(2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate has a molecular weight of 226.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methyl-4-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 170993472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).