3aH-pyrrolo[3,4-b]quinoline-3,5-dione

C11H6N2O2 — CID 70398225

IUPAC3aH-pyrrolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C=CC=C2C=C3C=NC(=O)C3N=C12
InChIInChI=1S/C11H6N2O2/c14-8-3-1-2-6-4-7-5-12-11(15)10(7)13-9(6)8/h1-5,10H
InChIKeyQJGNYPZJTIGDBF-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.41
Rot. Bonds

About 3aH-pyrrolo[3,4-b]quinoline-3,5-dione

3aH-pyrrolo[3,4-b]quinoline-3,5-dione (PubChem CID 70398225) has the molecular formula C11H6N2O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3aH-pyrrolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name3aH-pyrrolo[3,4-b]quinoline-3,5-dione
PubChem CID70398225
Molecular FormulaC11H6N2O2
Molecular Weight198.18 g/mol
Exact Mass198.04
IUPAC Name3aH-pyrrolo[3,4-b]quinoline-3,5-dione
SMILESO=C1C=CC=C2C=C3C=NC(=O)C3N=C12
InChIInChI=1S/C11H6N2O2/c14-8-3-1-2-6-4-7-5-12-11(15)10(7)13-9(6)8/h1-5,10H
InChIKeyQJGNYPZJTIGDBF-UHFFFAOYSA-N
XLogP0.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3aH-pyrrolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of 3aH-pyrrolo[3,4-b]quinoline-3,5-dione (CID 70398225) is 3aH-pyrrolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for 3aH-pyrrolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for 3aH-pyrrolo[3,4-b]quinoline-3,5-dione is O=C1C=CC=C2C=C3C=NC(=O)C3N=C12.
What is the InChIKey of 3aH-pyrrolo[3,4-b]quinoline-3,5-dione?
The InChIKey is QJGNYPZJTIGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2/c14-8-3-1-2-6-4-7-5-12-11(15)10(7)13-9(6)8/h1-5,10H.
What are the key properties of 3aH-pyrrolo[3,4-b]quinoline-3,5-dione?
3aH-pyrrolo[3,4-b]quinoline-3,5-dione has a molecular weight of 198.18 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3aH-pyrrolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 70398225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).