1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C8H10N2O4 — CID 54226789

IUPAC1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2C(=O)NCC(=O)N12
InChIInChI=1S/C8H10N2O4/c11-6-3-9-7(12)4-1-2-5(8(13)14)10(4)6/h4-5H,1-3H2,(H,9,12)(H,13,14)
InChIKeyQGKBMSZZKDSBIR-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.44
Rot. Bonds1

About 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 54226789) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID54226789
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCC2C(=O)NCC(=O)N12
InChIInChI=1S/C8H10N2O4/c11-6-3-9-7(12)4-1-2-5(8(13)14)10(4)6/h4-5H,1-3H2,(H,9,12)(H,13,14)
InChIKeyQGKBMSZZKDSBIR-UHFFFAOYSA-N
XLogP-1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 54226789) is 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)C1CCC2C(=O)NCC(=O)N12.
What is the InChIKey of 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is QGKBMSZZKDSBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-6-3-9-7(12)4-1-2-5(8(13)14)10(4)6/h4-5H,1-3H2,(H,9,12)(H,13,14).
What are the key properties of 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 54226789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).