4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one

C9H14N3O+ — CID 142877005

IUPAC4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one
SMILESC=C[n+]1cc(CC)[nH]c(=O)c1NC
InChIInChI=1S/C9H13N3O/c1-4-7-6-12(5-2)8(10-3)9(13)11-7/h5-6H,2,4H2,1,3H3,(H,11,13)/p+1
InChIKeyJGWHKKSTIXVDKS-UHFFFAOYSA-O
MW180.23 g/mol
LogP0.37
Rot. Bonds3

About 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one

4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one (PubChem CID 142877005) has the molecular formula C9H14N3O+ and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one.

Molecular Properties

Compound Name4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one
PubChem CID142877005
Molecular FormulaC9H14N3O+
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one
SMILESC=C[n+]1cc(CC)[nH]c(=O)c1NC
InChIInChI=1S/C9H13N3O/c1-4-7-6-12(5-2)8(10-3)9(13)11-7/h5-6H,2,4H2,1,3H3,(H,11,13)/p+1
InChIKeyJGWHKKSTIXVDKS-UHFFFAOYSA-O
XLogP0.37
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one?
The IUPAC name of 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one (CID 142877005) is 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one.
What is the SMILES notation for 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one?
The canonical SMILES for 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one is C=C[n+]1cc(CC)[nH]c(=O)c1NC.
What is the InChIKey of 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one?
The InChIKey is JGWHKKSTIXVDKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N3O/c1-4-7-6-12(5-2)8(10-3)9(13)11-7/h5-6H,2,4H2,1,3H3,(H,11,13)/p+1.
What are the key properties of 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one?
4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one has a molecular weight of 180.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-ethyl-3-(methylamino)-1H-pyrazin-4-ium-2-one is sourced from PubChem (CID 142877005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).