4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one

C9H14N2O2 — CID 58375764

IUPAC4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one
SMILESCC(=O)C1C(=O)NCC2CCCN21
InChIInChI=1S/C9H14N2O2/c1-6(12)8-9(13)10-5-7-3-2-4-11(7)8/h7-8H,2-5H2,1H3,(H,10,13)
InChIKeyNBEYVHYQFWUAPY-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.46
Rot. Bonds1

About 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one

4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one (PubChem CID 58375764) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one.

Molecular Properties

Compound Name4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one
PubChem CID58375764
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one
SMILESCC(=O)C1C(=O)NCC2CCCN21
InChIInChI=1S/C9H14N2O2/c1-6(12)8-9(13)10-5-7-3-2-4-11(7)8/h7-8H,2-5H2,1H3,(H,10,13)
InChIKeyNBEYVHYQFWUAPY-UHFFFAOYSA-N
XLogP-0.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one?
The IUPAC name of 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one (CID 58375764) is 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one.
What is the SMILES notation for 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one?
The canonical SMILES for 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one is CC(=O)C1C(=O)NCC2CCCN21.
What is the InChIKey of 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one?
The InChIKey is NBEYVHYQFWUAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(12)8-9(13)10-5-7-3-2-4-11(7)8/h7-8H,2-5H2,1H3,(H,10,13).
What are the key properties of 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one?
4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one has a molecular weight of 182.22 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-one is sourced from PubChem (CID 58375764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).