1-nitro-3-phenylsulfanyl-2H-pyrazine

C10H9N3O2S — CID 67712064

IUPAC1-nitro-3-phenylsulfanyl-2H-pyrazine
SMILESO=[N+]([O-])N1C=CN=C(Sc2ccccc2)C1
InChIInChI=1S/C10H9N3O2S/c14-13(15)12-7-6-11-10(8-12)16-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyVJFVYAZKAFCYET-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.16
Rot. Bonds2

About 1-nitro-3-phenylsulfanyl-2H-pyrazine

1-nitro-3-phenylsulfanyl-2H-pyrazine (PubChem CID 67712064) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 1-nitro-3-phenylsulfanyl-2H-pyrazine.

Molecular Properties

Compound Name1-nitro-3-phenylsulfanyl-2H-pyrazine
PubChem CID67712064
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name1-nitro-3-phenylsulfanyl-2H-pyrazine
SMILESO=[N+]([O-])N1C=CN=C(Sc2ccccc2)C1
InChIInChI=1S/C10H9N3O2S/c14-13(15)12-7-6-11-10(8-12)16-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyVJFVYAZKAFCYET-UHFFFAOYSA-N
XLogP2.16
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-nitro-3-phenylsulfanyl-2H-pyrazine?
The IUPAC name of 1-nitro-3-phenylsulfanyl-2H-pyrazine (CID 67712064) is 1-nitro-3-phenylsulfanyl-2H-pyrazine.
What is the SMILES notation for 1-nitro-3-phenylsulfanyl-2H-pyrazine?
The canonical SMILES for 1-nitro-3-phenylsulfanyl-2H-pyrazine is O=[N+]([O-])N1C=CN=C(Sc2ccccc2)C1.
What is the InChIKey of 1-nitro-3-phenylsulfanyl-2H-pyrazine?
The InChIKey is VJFVYAZKAFCYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-13(15)12-7-6-11-10(8-12)16-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-nitro-3-phenylsulfanyl-2H-pyrazine?
1-nitro-3-phenylsulfanyl-2H-pyrazine has a molecular weight of 235.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-phenylsulfanyl-2H-pyrazine is sourced from PubChem (CID 67712064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).