(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C9H12N2O2 — CID 89379008

IUPAC(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=C[C@@H]1CC[C@H]2C(=O)NCC(=O)N12
InChIInChI=1S/C9H12N2O2/c1-2-6-3-4-7-9(13)10-5-8(12)11(6)7/h2,6-7H,1,3-5H2,(H,10,13)/t6-,7+/m1/s1
InChIKeyQBMZYAYUCZDJJT-RQJHMYQMSA-N
MW180.21 g/mol
LogP-0.34
Rot. Bonds1

About (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 89379008) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID89379008
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=C[C@@H]1CC[C@H]2C(=O)NCC(=O)N12
InChIInChI=1S/C9H12N2O2/c1-2-6-3-4-7-9(13)10-5-8(12)11(6)7/h2,6-7H,1,3-5H2,(H,10,13)/t6-,7+/m1/s1
InChIKeyQBMZYAYUCZDJJT-RQJHMYQMSA-N
XLogP-0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 89379008) is (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C=C[C@@H]1CC[C@H]2C(=O)NCC(=O)N12.
What is the InChIKey of (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QBMZYAYUCZDJJT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-6-3-4-7-9(13)10-5-8(12)11(6)7/h2,6-7H,1,3-5H2,(H,10,13)/t6-,7+/m1/s1.
What are the key properties of (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 180.21 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-6-ethenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 89379008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).