2-ethylsulfonyl-6-methoxy-3-nitropyridine

C8H10N2O5S — CID 135308560

IUPAC2-ethylsulfonyl-6-methoxy-3-nitropyridine
SMILESCCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O5S/c1-3-16(13,14)8-6(10(11)12)4-5-7(9-8)15-2/h4-5H,3H2,1-2H3
InChIKeyVFBKUAOFARHPQD-UHFFFAOYSA-N
MW246.24 g/mol
LogP0.79
Rot. Bonds4

About 2-ethylsulfonyl-6-methoxy-3-nitropyridine

2-ethylsulfonyl-6-methoxy-3-nitropyridine (PubChem CID 135308560) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-ethylsulfonyl-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-ethylsulfonyl-6-methoxy-3-nitropyridine
PubChem CID135308560
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name2-ethylsulfonyl-6-methoxy-3-nitropyridine
SMILESCCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O5S/c1-3-16(13,14)8-6(10(11)12)4-5-7(9-8)15-2/h4-5H,3H2,1-2H3
InChIKeyVFBKUAOFARHPQD-UHFFFAOYSA-N
XLogP0.79
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.79
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 2-ethylsulfonyl-6-methoxy-3-nitropyridine?
The IUPAC name of 2-ethylsulfonyl-6-methoxy-3-nitropyridine (CID 135308560) is 2-ethylsulfonyl-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-ethylsulfonyl-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-ethylsulfonyl-6-methoxy-3-nitropyridine is CCS(=O)(=O)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethylsulfonyl-6-methoxy-3-nitropyridine?
The InChIKey is VFBKUAOFARHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c1-3-16(13,14)8-6(10(11)12)4-5-7(9-8)15-2/h4-5H,3H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-6-methoxy-3-nitropyridine?
2-ethylsulfonyl-6-methoxy-3-nitropyridine has a molecular weight of 246.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-6-methoxy-3-nitropyridine is sourced from PubChem (CID 135308560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).