2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

C13H15N3O2 — CID 117002061

IUPAC2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-12-13(18)16(10-4-2-1-3-5-10)9-11-8-14-6-7-15(11)12/h1-5,11,14H,6-9H2
InChIKeyMCSJQPZPCFWUHN-UHFFFAOYSA-N
MW245.28 g/mol
LogP-0.17
Rot. Bonds1

About 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 117002061) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID117002061
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1c1ccccc1
InChIInChI=1S/C13H15N3O2/c17-12-13(18)16(10-4-2-1-3-5-10)9-11-8-14-6-7-15(11)12/h1-5,11,14H,6-9H2
InChIKeyMCSJQPZPCFWUHN-UHFFFAOYSA-N
XLogP-0.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 117002061) is 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is O=C1C(=O)N2CCNCC2CN1c1ccccc1.
What is the InChIKey of 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is MCSJQPZPCFWUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-12-13(18)16(10-4-2-1-3-5-10)9-11-8-14-6-7-15(11)12/h1-5,11,14H,6-9H2.
What are the key properties of 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 245.28 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 117002061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).