4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H9N3O5 — CID 169328558

IUPAC4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc3c1OCO3)C(=O)NC2=O
InChIInChI=1S/C14H9N3O5/c15-12-10-6(13(19)16-14(10)20)4-9(18)17(12)7-2-1-3-8-11(7)22-5-21-8/h1-4H,5,15H2,(H,16,19,20)
InChIKeyCMLWAHOCEJTYPL-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.03
Rot. Bonds1

About 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328558) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328558
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc3c1OCO3)C(=O)NC2=O
InChIInChI=1S/C14H9N3O5/c15-12-10-6(13(19)16-14(10)20)4-9(18)17(12)7-2-1-3-8-11(7)22-5-21-8/h1-4H,5,15H2,(H,16,19,20)
InChIKeyCMLWAHOCEJTYPL-UHFFFAOYSA-N
XLogP0.03
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328750
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330571
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328558) is 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc3c1OCO3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CMLWAHOCEJTYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c15-12-10-6(13(19)16-14(10)20)4-9(18)17(12)7-2-1-3-8-11(7)22-5-21-8/h1-4H,5,15H2,(H,16,19,20).
What are the key properties of 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 299.24 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).