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

C11H9ClN2O — CID 12827795

IUPAC5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium
SMILESCc1c(-c2ccccc2)nc(Cl)c[n+]1[O-]
InChIInChI=1S/C11H9ClN2O/c1-8-11(9-5-3-2-4-6-9)13-10(12)7-14(8)15/h2-7H,1H3
InChIKeyZWYUNYQYIGELJU-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.34
Rot. Bonds1

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

5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium (PubChem CID 12827795) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium.

Molecular Properties

Compound Name5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium
PubChem CID12827795
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium
SMILESCc1c(-c2ccccc2)nc(Cl)c[n+]1[O-]
InChIInChI=1S/C11H9ClN2O/c1-8-11(9-5-3-2-4-6-9)13-10(12)7-14(8)15/h2-7H,1H3
InChIKeyZWYUNYQYIGELJU-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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Related Compounds

3-chloro-5-methyl-1-oxido-2-phenylpyrazin-1-ium
CID 12565976
3,5-dichloro-4-methyl-6-phenylpyridazine
CID 86117027
3-(2,4-dichlorophenyl)-2,5-dimethyl-1-oxidopyrazin-1-ium
CID 22147291
5-chloro-6-methyl-3-phenyl-1,4-oxazin-2-one
CID 11401775
3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
CID 13172309
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
2-methyl-1-oxido-5-phenylpyrazin-1-ium
CID 12565971
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
5-chloro-2-methyl-4-phenylthiadiazol-2-ium
CID 134909750
1-methyl-2-oxido-4-propan-2-ylisoquinolin-2-ium
CID 70877692
2,4-dichloro-6-phenylpyrimidine;ethane
CID 143206221

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium?
The IUPAC name of 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium (CID 12827795) is 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium.
What is the SMILES notation for 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium?
The canonical SMILES for 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium is Cc1c(-c2ccccc2)nc(Cl)c[n+]1[O-].
What is the InChIKey of 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium?
The InChIKey is ZWYUNYQYIGELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-8-11(9-5-3-2-4-6-9)13-10(12)7-14(8)15/h2-7H,1H3.
What are the key properties of 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium?
5-chloro-2-methyl-1-oxido-3-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 5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium is sourced from PubChem (CID 12827795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).