methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11BrO2 — CID 14863863

IUPACmethyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(Br)CC2C=CC1C2
InChIInChI=1S/C9H11BrO2/c1-12-8(11)9(10)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3
InChIKeyLQWJZVVLGGARFA-UHFFFAOYSA-N
MW231.09 g/mol
LogP1.89
Rot. Bonds1

About methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 14863863) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID14863863
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Namemethyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1(Br)CC2C=CC1C2
InChIInChI=1S/C9H11BrO2/c1-12-8(11)9(10)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3
InChIKeyLQWJZVVLGGARFA-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 14863863) is methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1(Br)CC2C=CC1C2.
What is the InChIKey of methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LQWJZVVLGGARFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-12-8(11)9(10)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 231.09 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 14863863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).