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

C8H7ClN2O4 — CID 91273537

IUPAC1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCc2c(Cl)[nH]c(=O)c(=O)n21
InChIInChI=1S/C8H7ClN2O4/c9-5-3-1-2-4(8(14)15)11(3)7(13)6(12)10-5/h4H,1-2H2,(H,10,12)(H,14,15)
InChIKeyQANASWNEVDCXMS-UHFFFAOYSA-N
MW230.61 g/mol
LogP-0.24
Rot. Bonds1

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

1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 91273537) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID91273537
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Name1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)C1CCc2c(Cl)[nH]c(=O)c(=O)n21
InChIInChI=1S/C8H7ClN2O4/c9-5-3-1-2-4(8(14)15)11(3)7(13)6(12)10-5/h4H,1-2H2,(H,10,12)(H,14,15)
InChIKeyQANASWNEVDCXMS-UHFFFAOYSA-N
XLogP-0.24
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 91273537) is 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)C1CCc2c(Cl)[nH]c(=O)c(=O)n21.
What is the InChIKey of 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is QANASWNEVDCXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c9-5-3-1-2-4(8(14)15)11(3)7(13)6(12)10-5/h4H,1-2H2,(H,10,12)(H,14,15).
What are the key properties of 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 230.61 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-dioxo-2,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 91273537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).