6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid

C15H9N5O5 — CID 169329162

About 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid

6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 169329162) has the molecular formula C15H9N5O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 169329162
• Molecular Formula: C15H9N5O5
• Molecular Weight: 339.27 g/mol
• Exact Mass: 339.06
• IUPAC Name: 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
• SMILES: Nc1c2c(cc(=O)n1-c1cc3nc[nH]c3cc1C(=O)O)C(=O)NC2=O
• InChI: InChI=1S/C15H9N5O5/c16-12-11-6(13(22)19-14(11)23)2-10(21)20(12)9-3-8-7(17-4-18-8)1-5(9)15(24)25/h1-4H,16H2,(H,17,18)(H,24,25)(H,19,22,23)
• InChIKey: NNDOVTQKWMVODN-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 160.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.27
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid (CID 169329162) is 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid is Nc1c2c(cc(=O)n1-c1cc3nc[nH]c3cc1C(=O)O)C(=O)NC2=O.

What is the InChIKey of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid?

The InChIKey is NNDOVTQKWMVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O5/c16-12-11-6(13(22)19-14(11)23)2-10(21)20(12)9-3-8-7(17-4-18-8)1-5(9)15(24)25/h1-4H,16H2,(H,17,18)(H,24,25)(H,19,22,23).

What are the key properties of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid?

6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of -0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 169329162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).