1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione

C7H4N2O3 — CID 146048162

IUPAC1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione
SMILESO=C1Nc2ccc(=O)[nH]c2C1=O
InChIInChI=1S/C7H4N2O3/c10-4-2-1-3-5(9-4)6(11)7(12)8-3/h1-2H,(H,9,10)(H,8,11,12)
InChIKeyOJPDWDDLDCCSPR-UHFFFAOYSA-N
MW164.12 g/mol
LogP-0.49
Rot. Bonds

About 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione

1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione (PubChem CID 146048162) has the molecular formula C7H4N2O3 and a molecular weight of 164.12 g/mol. Its IUPAC name is 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione.

Molecular Properties

Compound Name1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione
PubChem CID146048162
Molecular FormulaC7H4N2O3
Molecular Weight164.12 g/mol
Exact Mass164.02
IUPAC Name1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione
SMILESO=C1Nc2ccc(=O)[nH]c2C1=O
InChIInChI=1S/C7H4N2O3/c10-4-2-1-3-5(9-4)6(11)7(12)8-3/h1-2H,(H,9,10)(H,8,11,12)
InChIKeyOJPDWDDLDCCSPR-UHFFFAOYSA-N
XLogP-0.49
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione?
The IUPAC name of 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione (CID 146048162) is 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione.
What is the SMILES notation for 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione?
The canonical SMILES for 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione is O=C1Nc2ccc(=O)[nH]c2C1=O.
What is the InChIKey of 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione?
The InChIKey is OJPDWDDLDCCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O3/c10-4-2-1-3-5(9-4)6(11)7(12)8-3/h1-2H,(H,9,10)(H,8,11,12).
What are the key properties of 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione?
1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione has a molecular weight of 164.12 g/mol, XLogP of -0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyrrolo[3,2-b]pyridine-2,3,5-trione is sourced from PubChem (CID 146048162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).