2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C16H17BrO3 — CID 61364342

IUPAC2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CC2CCC1C2
InChIInChI=1S/C16H17BrO3/c17-13-8-15-14(19-3-4-20-15)7-12(13)16(18)11-6-9-1-2-10(11)5-9/h7-11H,1-6H2
InChIKeyRUONBUNIOLUNEI-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.84
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 61364342) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID61364342
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1Br)OCCO2)C1CC2CCC1C2
InChIInChI=1S/C16H17BrO3/c17-13-8-15-14(19-3-4-20-15)7-12(13)16(18)11-6-9-1-2-10(11)5-9/h7-11H,1-6H2
InChIKeyRUONBUNIOLUNEI-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone with MolForge

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopropylmethanone
CID 25250103
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methanone
CID 61272983
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
CID 43340552
2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone
CID 80534940
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
2-bicyclo[2.2.1]heptanyl-(2-fluorophenyl)methanone
CID 12768266
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-(2-fluorophenyl)methanone
CID 99719002
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064
[7-[6-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-cyclopropylmethanone
CID 45490382
2-bicyclo[2.2.1]heptanyl-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884827
2-bicyclo[2.2.1]heptanyl-(2-methoxy-5-methylphenyl)methanone
CID 61365916
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 61364342) is 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is O=C(c1cc2c(cc1Br)OCCO2)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is RUONBUNIOLUNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c17-13-8-15-14(19-3-4-20-15)7-12(13)16(18)11-6-9-1-2-10(11)5-9/h7-11H,1-6H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 337.21 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 61364342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).