4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione

C13H12BrNO4 — CID 113443048

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H12BrNO4/c14-10-3-8-1-2-19-13(8)9(4-10)5-15-11(16)6-18-7-12(15)17/h3-4H,1-2,5-7H2
InChIKeyORZSHEHCBKHDIE-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.27
Rot. Bonds2

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione (PubChem CID 113443048) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
PubChem CID113443048
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
SMILESO=C1COCC(=O)N1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H12BrNO4/c14-10-3-8-1-2-19-13(8)9(4-10)5-15-11(16)6-18-7-12(15)17/h3-4H,1-2,5-7H2
InChIKeyORZSHEHCBKHDIE-UHFFFAOYSA-N
XLogP1.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 104703493
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5,6-dichloropyrimidin-4-one
CID 114583050
(3aR,6aS)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660946
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one
CID 104703526
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)imidazole
CID 113403434
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439665
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
CID 104773304
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione (CID 113443048) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione is O=C1COCC(=O)N1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione?
The InChIKey is ORZSHEHCBKHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c14-10-3-8-1-2-19-13(8)9(4-10)5-15-11(16)6-18-7-12(15)17/h3-4H,1-2,5-7H2.
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione?
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione has a molecular weight of 326.15 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione is sourced from PubChem (CID 113443048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).