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

C9H15ClN2O3S — CID 107652299

IUPAC2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)CCCl)CCN12
InChIInChI=1S/C9H15ClN2O3S/c10-3-6-16(14,15)11-4-5-12-8(7-11)1-2-9(12)13/h8H,1-7H2
InChIKeyDQSFNIHTRJQLEA-UHFFFAOYSA-N
MW266.75 g/mol
LogP-0.14
Rot. Bonds3

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

2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 107652299) has the molecular formula C9H15ClN2O3S and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID107652299
Molecular FormulaC9H15ClN2O3S
Molecular Weight266.75 g/mol
Exact Mass266.05
IUPAC Name2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(S(=O)(=O)CCCl)CCN12
InChIInChI=1S/C9H15ClN2O3S/c10-3-6-16(14,15)11-4-5-12-8(7-11)1-2-9(12)13/h8H,1-7H2
InChIKeyDQSFNIHTRJQLEA-UHFFFAOYSA-N
XLogP-0.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 107652299) is 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(S(=O)(=O)CCCl)CCN12.
What is the InChIKey of 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is DQSFNIHTRJQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3S/c10-3-6-16(14,15)11-4-5-12-8(7-11)1-2-9(12)13/h8H,1-7H2.
What are the key properties of 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 266.75 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 107652299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).