5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione

C13H12F2N2O3 — CID 103549626

IUPAC5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1CC1COCCN1
InChIInChI=1S/C13H12F2N2O3/c14-10-3-8-9(4-11(10)15)13(19)17(12(8)18)5-7-6-20-2-1-16-7/h3-4,7,16H,1-2,5-6H2
InChIKeyAANTXVKWTAMACM-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.55
Rot. Bonds2

About 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione

5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 103549626) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione
PubChem CID103549626
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cc(F)c(F)cc2C(=O)N1CC1COCCN1
InChIInChI=1S/C13H12F2N2O3/c14-10-3-8-9(4-11(10)15)13(19)17(12(8)18)5-7-6-20-2-1-16-7/h3-4,7,16H,1-2,5-6H2
InChIKeyAANTXVKWTAMACM-UHFFFAOYSA-N
XLogP0.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione (CID 103549626) is 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione is O=C1c2cc(F)c(F)cc2C(=O)N1CC1COCCN1.
What is the InChIKey of 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is AANTXVKWTAMACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-10-3-8-9(4-11(10)15)13(19)17(12(8)18)5-7-6-20-2-1-16-7/h3-4,7,16H,1-2,5-6H2.
What are the key properties of 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione?
5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 282.25 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-(morpholin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 103549626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).