3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium

C7H9ClN2O — CID 11819501

IUPAC3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium
SMILESCc1nc(Cl)c(C)[15n+]([O-])c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)10(11)6(3)7(8)9-4/h1-3H3/i10+1
InChIKeyKREFTKKPDJLZFB-DETAZLGJSA-N
MW173.61 g/mol
LogP1.29
Rot. Bonds

About 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium

3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium (PubChem CID 11819501) has the molecular formula C7H9ClN2O and a molecular weight of 173.61 g/mol. Its IUPAC name is 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium.

Molecular Properties

Compound Name3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium
PubChem CID11819501
Molecular FormulaC7H9ClN2O
Molecular Weight173.61 g/mol
Exact Mass173.04
IUPAC Name3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium
SMILESCc1nc(Cl)c(C)[15n+]([O-])c1C
InChIInChI=1S/C7H9ClN2O/c1-4-5(2)10(11)6(3)7(8)9-4/h1-3H3/i10+1
InChIKeyKREFTKKPDJLZFB-DETAZLGJSA-N
XLogP1.29
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.61
LogP ≤ 51.29
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-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium?
The IUPAC name of 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium (CID 11819501) is 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium.
What is the SMILES notation for 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium?
The canonical SMILES for 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium is Cc1nc(Cl)c(C)[15n+]([O-])c1C.
What is the InChIKey of 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium?
The InChIKey is KREFTKKPDJLZFB-DETAZLGJSA-N. The full InChI is InChI=1S/C7H9ClN2O/c1-4-5(2)10(11)6(3)7(8)9-4/h1-3H3/i10+1.
What are the key properties of 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium?
3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium has a molecular weight of 173.61 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5,6-trimethyl-1-oxido(115N)pyrazin-1-ium is sourced from PubChem (CID 11819501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).