2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H15N3O4S — CID 115964200

IUPAC2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1
InChIInChI=1S/C13H15N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,9H,2-5,7H2,1H3
InChIKeyHYLDCJXAEDFTER-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.67
Rot. Bonds3

About 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 115964200) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID115964200
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1
InChIInChI=1S/C13H15N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,9H,2-5,7H2,1H3
InChIKeyHYLDCJXAEDFTER-UHFFFAOYSA-N
XLogP1.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103942091
1-[5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964142
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
1-(5-morpholin-4-yl-4-nitrothiophen-2-yl)ethanone
CID 2820095
1-[5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964160
1-[4-nitro-5-(4-propylpiperidin-1-yl)thiophen-2-yl]ethanone
CID 115964130
1-[5-(2-cyclopentylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964111
1-[5-(2-methylazepan-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 112623051
1-[4-nitro-5-(1,4-thiazepan-4-yl)thiophen-2-yl]ethanone
CID 112622991
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 115964200) is 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(=O)c1cc([N+](=O)[O-])c(N2CCN3C(=O)CCC3C2)s1.
What is the InChIKey of 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is HYLDCJXAEDFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8(17)11-6-10(16(19)20)13(21-11)14-4-5-15-9(7-14)2-3-12(15)18/h6,9H,2-5,7H2,1H3.
What are the key properties of 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 309.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-3-nitrothiophen-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 115964200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).