1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone

C15H17N2O2+ — CID 139735922

IUPAC1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
SMILESCCCOc1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H17N2O2/c1-2-10-19-15-11-16-8-9-17(15)12-14(18)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3/q+1
InChIKeyMNHVDPPPLBLZMX-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.04
Rot. Bonds6

About 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone

1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone (PubChem CID 139735922) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
PubChem CID139735922
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
SMILESCCCOc1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H17N2O2/c1-2-10-19-15-11-16-8-9-17(15)12-14(18)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3/q+1
InChIKeyMNHVDPPPLBLZMX-UHFFFAOYSA-N
XLogP2.04
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735733
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
2-(1-phenacylpyrazin-1-ium-2-yl)oxyacetic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738532
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
2-(2-azulen-2-yloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736737
(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737159
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
2-[2-(nitromethoxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738124
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-[2-(9H-fluoren-9-yloxy)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736511

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone (CID 139735922) is 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone is CCCOc1cncc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone?
The InChIKey is MNHVDPPPLBLZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O2/c1-2-10-19-15-11-16-8-9-17(15)12-14(18)13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3/q+1.
What are the key properties of 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone?
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone has a molecular weight of 257.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 139735922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).