6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine

C15H14N2O5S — CID 102428111

IUPAC6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(CS(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C15H14N2O5S/c1-22-15-8-7-14(17(18)19)13(16-15)11-23(20,21)10-9-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b10-9+
InChIKeySWLLFWONGZNOQK-MDZDMXLPSA-N
MW334.35 g/mol
LogP2.58
Rot. Bonds6

About 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine

6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine (PubChem CID 102428111) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine
PubChem CID102428111
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(CS(=O)(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C15H14N2O5S/c1-22-15-8-7-14(17(18)19)13(16-15)11-23(20,21)10-9-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b10-9+
InChIKeySWLLFWONGZNOQK-MDZDMXLPSA-N
XLogP2.58
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine?
The IUPAC name of 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine (CID 102428111) is 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine is COc1ccc([N+](=O)[O-])c(CS(=O)(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine?
The InChIKey is SWLLFWONGZNOQK-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-22-15-8-7-14(17(18)19)13(16-15)11-23(20,21)10-9-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b10-9+.
What are the key properties of 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine?
6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine has a molecular weight of 334.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-[[(E)-2-phenylethenyl]sulfonylmethyl]pyridine is sourced from PubChem (CID 102428111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).