ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C9H11BrO3 — CID 118518881

IUPACethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C9H11BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h5-6H,2-4H2,1H3
InChIKeyOJHSBYGXTBNVAR-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.76
Rot. Bonds2

About ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 118518881) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID118518881
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Nameethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C9H11BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h5-6H,2-4H2,1H3
InChIKeyOJHSBYGXTBNVAR-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
4-Bromo-3-butyl-5-methyl-2(5h)-furanone
CID 11776138
Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
(1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 137357807
Methyl 3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490050
methyl (1S,4S,6S)-3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490118
methyl (1S,4S,6R)-3-bromo-6-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 142490193
Fluoro 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 144961081
methyl (1R,4S,5R)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 148854173
methyl (1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 148854174
(1R,4S,5S)-3-bromo-5-fluoro-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151423291
Ethyl 2-bromo-5-oxocyclopent-1-enecarboxylate
CID 11673090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 118518881) is ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is CCOC(=O)C1=C(Br)C2CCC1O2.
What is the InChIKey of ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is OJHSBYGXTBNVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 118518881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).