4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H7FN4O5 — CID 169327005

IUPAC4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(F)c1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H7FN4O5/c14-6-2-1-3-7(10(6)18(22)23)17-8(19)4-5-9(11(17)15)13(21)16-12(5)20/h1-4H,15H2,(H,16,20,21)
InChIKeyLWHKNHPZTDJPJB-UHFFFAOYSA-N
MW318.22 g/mol
LogP0.35
Rot. Bonds2

About 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327005) has the molecular formula C13H7FN4O5 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327005
Molecular FormulaC13H7FN4O5
Molecular Weight318.22 g/mol
Exact Mass318.04
IUPAC Name4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(F)c1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H7FN4O5/c14-6-2-1-3-7(10(6)18(22)23)17-8(19)4-5-9(11(17)15)13(21)16-12(5)20/h1-4H,15H2,(H,16,20,21)
InChIKeyLWHKNHPZTDJPJB-UHFFFAOYSA-N
XLogP0.35
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
4-amino-5-[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328618
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327005) is 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(F)c1[N+](=O)[O-])C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is LWHKNHPZTDJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4O5/c14-6-2-1-3-7(10(6)18(22)23)17-8(19)4-5-9(11(17)15)13(21)16-12(5)20/h1-4H,15H2,(H,16,20,21).
What are the key properties of 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 318.22 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).