2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C12H14ClN3O — CID 82862484

IUPAC2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3cccc(Cl)n3)CCN12
InChIInChI=1S/C12H14ClN3O/c13-10-2-1-3-11(14-10)15-6-7-16-9(8-15)4-5-12(16)17/h1-3,9H,4-8H2
InChIKeyWIWDUYGEFCSZHW-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.55
Rot. Bonds1

About 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82862484) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82862484
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3cccc(Cl)n3)CCN12
InChIInChI=1S/C12H14ClN3O/c13-10-2-1-3-11(14-10)15-6-7-16-9(8-15)4-5-12(16)17/h1-3,9H,4-8H2
InChIKeyWIWDUYGEFCSZHW-UHFFFAOYSA-N
XLogP1.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82862484) is 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(c3cccc(Cl)n3)CCN12.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is WIWDUYGEFCSZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-10-2-1-3-11(14-10)15-6-7-16-9(8-15)4-5-12(16)17/h1-3,9H,4-8H2.
What are the key properties of 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 251.72 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82862484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).