3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid

C7H6IN3O4 — CID 150843303

IUPAC3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
SMILESO=C(O)N1Cc2c(I)nn(C(=O)O)c2C1
InChIInChI=1S/C7H6IN3O4/c8-5-3-1-10(6(12)13)2-4(3)11(9-5)7(14)15/h1-2H2,(H,12,13)(H,14,15)
InChIKeyKOLOQAYIFHAFIP-UHFFFAOYSA-N
MW323.05 g/mol
LogP1.01
Rot. Bonds

About 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid

3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid (PubChem CID 150843303) has the molecular formula C7H6IN3O4 and a molecular weight of 323.05 g/mol. Its IUPAC name is 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid.

Molecular Properties

Compound Name3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
PubChem CID150843303
Molecular FormulaC7H6IN3O4
Molecular Weight323.05 g/mol
Exact Mass322.94
IUPAC Name3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
SMILESO=C(O)N1Cc2c(I)nn(C(=O)O)c2C1
InChIInChI=1S/C7H6IN3O4/c8-5-3-1-10(6(12)13)2-4(3)11(9-5)7(14)15/h1-2H2,(H,12,13)(H,14,15)
InChIKeyKOLOQAYIFHAFIP-UHFFFAOYSA-N
XLogP1.01
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.05
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The IUPAC name of 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid (CID 150843303) is 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid.
What is the SMILES notation for 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The canonical SMILES for 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid is O=C(O)N1Cc2c(I)nn(C(=O)O)c2C1.
What is the InChIKey of 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
The InChIKey is KOLOQAYIFHAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3O4/c8-5-3-1-10(6(12)13)2-4(3)11(9-5)7(14)15/h1-2H2,(H,12,13)(H,14,15).
What are the key properties of 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid?
3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid has a molecular weight of 323.05 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid is sourced from PubChem (CID 150843303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).