1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

C16H17BrO2 — CID 115796953

IUPAC1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1C2CCCC21
InChIInChI=1S/C16H17BrO2/c17-11-6-9-4-5-19-16(9)10(7-11)8-14(18)15-12-2-1-3-13(12)15/h6-7,12-13,15H,1-5,8H2
InChIKeyYJWZYEZRMVHCEP-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.54
Rot. Bonds3

About 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone

1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 115796953) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID115796953
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESO=C(Cc1cc(Br)cc2c1OCC2)C1C2CCCC21
InChIInChI=1S/C16H17BrO2/c17-11-6-9-4-5-19-16(9)10(7-11)8-14(18)15-12-2-1-3-13(12)15/h6-7,12-13,15H,1-5,8H2
InChIKeyYJWZYEZRMVHCEP-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone with MolForge

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-morpholin-3-ylethanone
CID 116576444
1-(1-aminocyclobutyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116598634
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
CID 116559463
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
CID 116563807
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917

Frequently Asked Questions

What is the IUPAC name of 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 115796953) is 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is O=C(Cc1cc(Br)cc2c1OCC2)C1C2CCCC21.
What is the InChIKey of 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is YJWZYEZRMVHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c17-11-6-9-4-5-19-16(9)10(7-11)8-14(18)15-12-2-1-3-13(12)15/h6-7,12-13,15H,1-5,8H2.
What are the key properties of 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone?
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 321.21 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 115796953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).