2-(benzenesulfonyl)-6-methoxy-3-nitropyridine

C12H10N2O5S — CID 2801236

IUPAC2-(benzenesulfonyl)-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H10N2O5S/c1-19-11-8-7-10(14(15)16)12(13-11)20(17,18)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyKDVGXXBOCUFNTQ-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.83
Rot. Bonds4

About 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine

2-(benzenesulfonyl)-6-methoxy-3-nitropyridine (PubChem CID 2801236) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-6-methoxy-3-nitropyridine
PubChem CID2801236
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-(benzenesulfonyl)-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H10N2O5S/c1-19-11-8-7-10(14(15)16)12(13-11)20(17,18)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyKDVGXXBOCUFNTQ-UHFFFAOYSA-N
XLogP1.83
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.83
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-(benzenesulfonyl)-6-methoxy-3-nitropyridine?
The IUPAC name of 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine (CID 2801236) is 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine?
The InChIKey is KDVGXXBOCUFNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-19-11-8-7-10(14(15)16)12(13-11)20(17,18)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine?
2-(benzenesulfonyl)-6-methoxy-3-nitropyridine has a molecular weight of 294.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-6-methoxy-3-nitropyridine is sourced from PubChem (CID 2801236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).