5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione

C13H13BrN2O3 — CID 739704

IUPAC5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CN1CCOCC1
InChIInChI=1S/C13H13BrN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1-2,7H,3-6,8H2
InChIKeyOCCKSHXBVJBZJW-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.33
Rot. Bonds2

About 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione

5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione (PubChem CID 739704) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione
PubChem CID739704
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CN1CCOCC1
InChIInChI=1S/C13H13BrN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1-2,7H,3-6,8H2
InChIKeyOCCKSHXBVJBZJW-UHFFFAOYSA-N
XLogP1.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
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-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione (CID 739704) is 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CN1CCOCC1.
What is the InChIKey of 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione?
The InChIKey is OCCKSHXBVJBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-9-1-2-10-11(7-9)13(18)16(12(10)17)8-15-3-5-19-6-4-15/h1-2,7H,3-6,8H2.
What are the key properties of 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione?
5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 325.16 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(morpholin-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 739704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).