2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

C15H16N2O2 — CID 2029284

IUPAC2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide
SMILESCCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2
InChIInChI=1S/C15H16N2O2/c1-2-12-15(11-7-4-3-5-8-11)17(19)14-10-6-9-13(14)16(12)18/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyPAUYIMMORLESDR-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.47
Rot. Bonds2

About 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide

2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide (PubChem CID 2029284) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide
PubChem CID2029284
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide
SMILESCCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2
InChIInChI=1S/C15H16N2O2/c1-2-12-15(11-7-4-3-5-8-11)17(19)14-10-6-9-13(14)16(12)18/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyPAUYIMMORLESDR-UHFFFAOYSA-N
XLogP2.47
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide?
The IUPAC name of 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide (CID 2029284) is 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide is CCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2.
What is the InChIKey of 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide?
The InChIKey is PAUYIMMORLESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-12-15(11-7-4-3-5-8-11)17(19)14-10-6-9-13(14)16(12)18/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide?
2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide has a molecular weight of 256.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-oxido-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 2029284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).