3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione

C9H8N2O2 — CID 19352217

IUPAC3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1cnc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C9H8N2O2/c1-5-3-6-7(10-4-5)9(13)11(2)8(6)12/h3-4H,1-2H3
InChIKeyBNJKPTRBXVFZNZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.62
Rot. Bonds

About 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione

3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 19352217) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID19352217
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1cnc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C9H8N2O2/c1-5-3-6-7(10-4-5)9(13)11(2)8(6)12/h3-4H,1-2H3
InChIKeyBNJKPTRBXVFZNZ-UHFFFAOYSA-N
XLogP0.62
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione (CID 19352217) is 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione is Cc1cnc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is BNJKPTRBXVFZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5-3-6-7(10-4-5)9(13)11(2)8(6)12/h3-4H,1-2H3.
What are the key properties of 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione?
3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 176.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylpyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 19352217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).