3-(benzenesulfonyl)-1-nitro-2H-pyrazine

C10H9N3O4S — CID 67712240

IUPAC3-(benzenesulfonyl)-1-nitro-2H-pyrazine
SMILESO=[N+]([O-])N1C=CN=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H9N3O4S/c14-13(15)12-7-6-11-10(8-12)18(16,17)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyWTPXVRJKUZXVNP-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.84
Rot. Bonds2

About 3-(benzenesulfonyl)-1-nitro-2H-pyrazine

3-(benzenesulfonyl)-1-nitro-2H-pyrazine (PubChem CID 67712240) has the molecular formula C10H9N3O4S and a molecular weight of 267.27 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-nitro-2H-pyrazine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-nitro-2H-pyrazine
PubChem CID67712240
Molecular FormulaC10H9N3O4S
Molecular Weight267.27 g/mol
Exact Mass267.03
IUPAC Name3-(benzenesulfonyl)-1-nitro-2H-pyrazine
SMILESO=[N+]([O-])N1C=CN=C(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C10H9N3O4S/c14-13(15)12-7-6-11-10(8-12)18(16,17)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyWTPXVRJKUZXVNP-UHFFFAOYSA-N
XLogP0.84
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-(benzenesulfonyl)-1-nitro-2H-pyrazine?
The IUPAC name of 3-(benzenesulfonyl)-1-nitro-2H-pyrazine (CID 67712240) is 3-(benzenesulfonyl)-1-nitro-2H-pyrazine.
What is the SMILES notation for 3-(benzenesulfonyl)-1-nitro-2H-pyrazine?
The canonical SMILES for 3-(benzenesulfonyl)-1-nitro-2H-pyrazine is O=[N+]([O-])N1C=CN=C(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-nitro-2H-pyrazine?
The InChIKey is WTPXVRJKUZXVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S/c14-13(15)12-7-6-11-10(8-12)18(16,17)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-(benzenesulfonyl)-1-nitro-2H-pyrazine?
3-(benzenesulfonyl)-1-nitro-2H-pyrazine has a molecular weight of 267.27 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-nitro-2H-pyrazine is sourced from PubChem (CID 67712240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).