2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

C17H19BrO2 — CID 104541247

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H19BrO2/c18-14-7-12-3-4-20-17(12)15(9-14)16(19)8-13-6-10-1-2-11(13)5-10/h7,9-11,13H,1-6,8H2
InChIKeyINZVXOIQRIKKGH-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.39
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 104541247) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID104541247
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H19BrO2/c18-14-7-12-3-4-20-17(12)15(9-14)16(19)8-13-6-10-1-2-11(13)5-10/h7,9-11,13H,1-6,8H2
InChIKeyINZVXOIQRIKKGH-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxolan-3-yl)methanone
CID 104541332
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxolan-2-yl)propan-1-one
CID 104541335
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228
1-(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)butan-1-one
CID 82251833
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309448
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115784981
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
(3-amino-5-bromo-2-methylphenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 107874214
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116598634
(2-amino-5-fluorophenyl)-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methanone
CID 104544248
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103162590

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 104541247) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is O=C(CC1CC2CCC1C2)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is INZVXOIQRIKKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c18-14-7-12-3-4-20-17(12)15(9-14)16(19)8-13-6-10-1-2-11(13)5-10/h7,9-11,13H,1-6,8H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 335.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 104541247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).