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

C8H9BrO3 — CID 118510634

IUPACmethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C8H9BrO3/c1-11-8(10)6-4-2-3-5(12-4)7(6)9/h4-5H,2-3H2,1H3
InChIKeyYNUUIFHTUFUCMV-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.37
Rot. Bonds1

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

methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 118510634) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID118510634
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Namemethyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C8H9BrO3/c1-11-8(10)6-4-2-3-5(12-4)7(6)9/h4-5H,2-3H2,1H3
InChIKeyYNUUIFHTUFUCMV-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 118510634) is methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)C2CCC1O2.
What is the InChIKey of methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is YNUUIFHTUFUCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-11-8(10)6-4-2-3-5(12-4)7(6)9/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 233.06 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 118510634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).