3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile

C8H8ClN3O — CID 18753274

IUPAC3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile
SMILESCCc1nc(Cl)c(C#N)[n+]([O-])c1C
InChIInChI=1S/C8H8ClN3O/c1-3-6-5(2)12(13)7(4-10)8(9)11-6/h3H2,1-2H3
InChIKeyHLIFUJZDRKZYOY-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.11
Rot. Bonds1

About 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile

3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile (PubChem CID 18753274) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile
PubChem CID18753274
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile
SMILESCCc1nc(Cl)c(C#N)[n+]([O-])c1C
InChIInChI=1S/C8H8ClN3O/c1-3-6-5(2)12(13)7(4-10)8(9)11-6/h3H2,1-2H3
InChIKeyHLIFUJZDRKZYOY-UHFFFAOYSA-N
XLogP1.11
TPSA63.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-Chloro-3,6-diethyl-5-methylpyrazine
CID 134990072
3-Chloro-5-ethyl-6-methyl-pyrazine-2-carbonitrile
CID 11159679
3-Chloro-6-ethyl-5-methyl-pyrazine-2-carbonitrile
CID 11355861
3-Chloro-6-ethyl-5-methyl-1-oxidopyrazin-1-ium-2-carbonitrile
CID 18753297
3-Chloro-5,6-diethylpyrazine-2-carbonitrile
CID 23353213
2-Chloro-3,5,6-triethylpyrazine
CID 88518877
2-Chloro-5,6-diethyl-3-methylpyrazine
CID 89419969
2,5-Dichloro-3,6-diethyl-1-oxidopyrazin-1-ium
CID 12565989
2,5-Diethyl-3,6-dimethyl-1-oxidopyrazin-1-ium
CID 125484567
2,6-Diethyl-3,5-dimethyl-1-oxidopyrazin-1-ium
CID 125484799
3,5-Diethyl-2,6-dimethyl-1-oxidopyrazin-1-ium
CID 125489210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile?
The IUPAC name of 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile (CID 18753274) is 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile?
The canonical SMILES for 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile is CCc1nc(Cl)c(C#N)[n+]([O-])c1C.
What is the InChIKey of 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile?
The InChIKey is HLIFUJZDRKZYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-3-6-5(2)12(13)7(4-10)8(9)11-6/h3H2,1-2H3.
What are the key properties of 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile?
3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile has a molecular weight of 197.62 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-6-methyl-1-oxidopyrazin-1-ium-2-carbonitrile is sourced from PubChem (CID 18753274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).