2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone

C12H13BrOS — CID 80534940

IUPAC2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)C1CC2CCC1C2
InChIInChI=1S/C12H13BrOS/c13-10-3-4-15-12(10)11(14)9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2
InChIKeyHMSCCNPEXUDXCX-UHFFFAOYSA-N
MW285.21 g/mol
LogP4.13
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone

2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone (PubChem CID 80534940) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone
PubChem CID80534940
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone
SMILESO=C(c1sccc1Br)C1CC2CCC1C2
InChIInChI=1S/C12H13BrOS/c13-10-3-4-15-12(10)11(14)9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2
InChIKeyHMSCCNPEXUDXCX-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bicyclo[2.2.1]heptanyl-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 61364342
3-bromothiophene-2-carbonyl chloride
CID 2797569
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
(3-bromothiophen-2-yl)-[4-(methylamino)oxolan-3-yl]methanone
CID 116561355
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 113383409
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
(1R,2R,4R)-N-(2-bromophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6952490
(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824828
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
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98727525
2-[(3-bromothiophene-2-carbonyl)-cyclopropylamino]acetic acid
CID 62034468

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone (CID 80534940) is 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone is O=C(c1sccc1Br)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone?
The InChIKey is HMSCCNPEXUDXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c13-10-3-4-15-12(10)11(14)9-6-7-1-2-8(9)5-7/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone?
2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone has a molecular weight of 285.21 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(3-bromothiophen-2-yl)methanone is sourced from PubChem (CID 80534940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).