5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione

C13H13N3O3 — CID 69421356

IUPAC5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione
SMILESNC1CC=CC2=C1CN(C1=CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-2,4,9H,3,5-6,14H2,(H,15,17,18)
InChIKeySMUCICWYEKAIQF-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.66
Rot. Bonds1

About 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione

5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione (PubChem CID 69421356) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione
PubChem CID69421356
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione
SMILESNC1CC=CC2=C1CN(C1=CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-2,4,9H,3,5-6,14H2,(H,15,17,18)
InChIKeySMUCICWYEKAIQF-UHFFFAOYSA-N
XLogP-0.66
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione?
The IUPAC name of 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione (CID 69421356) is 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione.
What is the SMILES notation for 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione?
The canonical SMILES for 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione is NC1CC=CC2=C1CN(C1=CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione?
The InChIKey is SMUCICWYEKAIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-2,4,9H,3,5-6,14H2,(H,15,17,18).
What are the key properties of 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione?
5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione has a molecular weight of 259.26 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-3-oxo-6,7-dihydro-1H-isoindol-2-yl)-3H-pyridine-2,6-dione is sourced from PubChem (CID 69421356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).