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

C13H7F2N3O4 — CID 169328619

IUPAC4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(O)c(F)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C13H7F2N3O4/c14-6-1-4(2-7(19)10(6)15)18-8(20)3-5-9(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,17,21,22)
InChIKeyKESOPVLZUPIFCJ-UHFFFAOYSA-N
MW307.21 g/mol
LogP0.29
Rot. Bonds1

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

4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328619) has the molecular formula C13H7F2N3O4 and a molecular weight of 307.21 g/mol. Its IUPAC name is 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328619
Molecular FormulaC13H7F2N3O4
Molecular Weight307.21 g/mol
Exact Mass307.04
IUPAC Name4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(O)c(F)c(F)c1)C(=O)NC2=O
InChIInChI=1S/C13H7F2N3O4/c14-6-1-4(2-7(19)10(6)15)18-8(20)3-5-9(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,17,21,22)
InChIKeyKESOPVLZUPIFCJ-UHFFFAOYSA-N
XLogP0.29
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328619) is 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(O)c(F)c(F)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KESOPVLZUPIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O4/c14-6-1-4(2-7(19)10(6)15)18-8(20)3-5-9(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,17,21,22).
What are the key properties of 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 307.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).