2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone

C13H13N2O+ — CID 15147308

IUPAC2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCc1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C13H13N2O/c1-11-9-15(8-7-14-11)10-13(16)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyUPQSUBXMJVWCOY-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.56
Rot. Bonds3

About 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone

2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone (PubChem CID 15147308) has the molecular formula C13H13N2O+ and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
PubChem CID15147308
Molecular FormulaC13H13N2O+
Molecular Weight213.26 g/mol
Exact Mass213.10
IUPAC Name2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCc1c[n+](CC(=O)c2ccccc2)ccn1
InChIInChI=1S/C13H13N2O/c1-11-9-15(8-7-14-11)10-13(16)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyUPQSUBXMJVWCOY-UHFFFAOYSA-N
XLogP1.56
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone (CID 15147308) is 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone is Cc1c[n+](CC(=O)c2ccccc2)ccn1.
What is the InChIKey of 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is UPQSUBXMJVWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O/c1-11-9-15(8-7-14-11)10-13(16)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone?
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 213.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 15147308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).