dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C12H11BrO5 — CID 15247593

IUPACdimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)C2(Br)OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H11BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h9H,1-2H2,3-4H3
InChIKeyLLTNDMANQGKPLM-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.25
Rot. Bonds2

About dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 15247593) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID15247593
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Namedimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)C2(Br)OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H11BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h9H,1-2H2,3-4H3
InChIKeyLLTNDMANQGKPLM-UHFFFAOYSA-N
XLogP1.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
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
methyl (5S,6S)-6-acetyloxy-5-bromocyclohexene-1-carboxylate
CID 134831862
dimethyl (1S,4R)-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 10857429
dimethyl (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 92527050
1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]hexyl acetate
CID 10135345
Methyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 118510634

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 15247593) is dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is C=C1C(=C)C2(Br)OC1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is LLTNDMANQGKPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-5-6(2)12(13)8(11(15)17-4)7(9(5)18-12)10(14)16-3/h9H,1-2H2,3-4H3.
What are the key properties of dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 315.12 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-bromo-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 15247593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).