1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone

C16H19BrO2 — CID 113383409

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C16H19BrO2/c1-19-13-4-5-15(17)12(8-13)9-16(18)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14H,2-3,6-7,9H2,1H3
InChIKeyCHVSLHXIVGIPJR-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone

1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone (PubChem CID 113383409) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
PubChem CID113383409
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C16H19BrO2/c1-19-13-4-5-15(17)12(8-13)9-16(18)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14H,2-3,6-7,9H2,1H3
InChIKeyCHVSLHXIVGIPJR-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80621821
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
CID 114973628
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587882
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone (CID 113383409) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone is COc1ccc(Br)c(CC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone?
The InChIKey is CHVSLHXIVGIPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-19-13-4-5-15(17)12(8-13)9-16(18)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone?
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone has a molecular weight of 323.23 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone is sourced from PubChem (CID 113383409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).