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

C13H10BrNO3 — CID 104702958

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H10BrNO3/c14-10-5-8-3-4-18-13(8)9(6-10)7-15-11(16)1-2-12(15)17/h1-2,5-6H,3-4,7H2
InChIKeyGEFYLVKJCBHZAP-UHFFFAOYSA-N
MW308.13 g/mol
LogP1.81
Rot. Bonds2

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

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione (PubChem CID 104702958) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
PubChem CID104702958
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H10BrNO3/c14-10-5-8-3-4-18-13(8)9(6-10)7-15-11(16)1-2-12(15)17/h1-2,5-6H,3-4,7H2
InChIKeyGEFYLVKJCBHZAP-UHFFFAOYSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
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
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
(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
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
7-(azidomethyl)-5-bromo-2,3-dihydro-1-benzofuran
CID 22930437

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione (CID 104702958) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione?
The InChIKey is GEFYLVKJCBHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-10-5-8-3-4-18-13(8)9(6-10)7-15-11(16)1-2-12(15)17/h1-2,5-6H,3-4,7H2.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione has a molecular weight of 308.13 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 104702958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).