3-benzylsulfonyl-2-nitropyridine

C12H10N2O4S — CID 19034864

IUPAC3-benzylsulfonyl-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H10N2O4S/c15-14(16)12-11(7-4-8-13-12)19(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLIYVMOFXFXJTJT-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.96
Rot. Bonds4

About 3-benzylsulfonyl-2-nitropyridine

3-benzylsulfonyl-2-nitropyridine (PubChem CID 19034864) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-benzylsulfonyl-2-nitropyridine.

Molecular Properties

Compound Name3-benzylsulfonyl-2-nitropyridine
PubChem CID19034864
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name3-benzylsulfonyl-2-nitropyridine
SMILESO=[N+]([O-])c1ncccc1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H10N2O4S/c15-14(16)12-11(7-4-8-13-12)19(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyLIYVMOFXFXJTJT-UHFFFAOYSA-N
XLogP1.96
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-benzylsulfonyl-2-nitropyridine?
The IUPAC name of 3-benzylsulfonyl-2-nitropyridine (CID 19034864) is 3-benzylsulfonyl-2-nitropyridine.
What is the SMILES notation for 3-benzylsulfonyl-2-nitropyridine?
The canonical SMILES for 3-benzylsulfonyl-2-nitropyridine is O=[N+]([O-])c1ncccc1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-2-nitropyridine?
The InChIKey is LIYVMOFXFXJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-14(16)12-11(7-4-8-13-12)19(17,18)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 3-benzylsulfonyl-2-nitropyridine?
3-benzylsulfonyl-2-nitropyridine has a molecular weight of 278.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-2-nitropyridine is sourced from PubChem (CID 19034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).