3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium

C11H9ClN2O — CID 12565976

IUPAC3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium
SMILESCc1c[n+]([O-])c(-c2ccccc2)c(Cl)n1
InChIInChI=1S/C11H9ClN2O/c1-8-7-14(15)10(11(12)13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyGHYSAEORSTWTMI-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.34
Rot. Bonds1

About 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium

3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium (PubChem CID 12565976) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium.

Molecular Properties

Compound Name3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium
PubChem CID12565976
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium
SMILESCc1c[n+]([O-])c(-c2ccccc2)c(Cl)n1
InChIInChI=1S/C11H9ClN2O/c1-8-7-14(15)10(11(12)13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyGHYSAEORSTWTMI-UHFFFAOYSA-N
XLogP2.34
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium?
The IUPAC name of 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium (CID 12565976) is 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium.
What is the SMILES notation for 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium?
The canonical SMILES for 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium is Cc1c[n+]([O-])c(-c2ccccc2)c(Cl)n1.
What is the InChIKey of 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium?
The InChIKey is GHYSAEORSTWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-8-7-14(15)10(11(12)13-8)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium?
3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium has a molecular weight of 220.66 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium is sourced from PubChem (CID 12565976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).