dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C16H13BrO5 — CID 134878077

IUPACdimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccc(Br)cc3)C=CC1O2
InChIInChI=1S/C16H13BrO5/c1-20-14(18)12-11-7-8-16(22-11,13(12)15(19)21-2)9-3-5-10(17)6-4-9/h3-8,11H,1-2H3
InChIKeyNJZFMMMWBDJJOX-UHFFFAOYSA-N
MW365.18 g/mol
LogP2.26
Rot. Bonds3

About dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 134878077) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID134878077
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Namedimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccc(Br)cc3)C=CC1O2
InChIInChI=1S/C16H13BrO5/c1-20-14(18)12-11-7-8-16(22-11,13(12)15(19)21-2)9-3-5-10(17)6-4-9/h3-8,11H,1-2H3
InChIKeyNJZFMMMWBDJJOX-UHFFFAOYSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 487998
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CID 487999
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
3-(4-Bromo-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449981
(4R,5S)-4-(4-bromophenyl)-5-methyl-3-methylideneoxolan-2-one
CID 45483947
4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one
CID 46228630
(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
CID 73356978
4-(4-bromophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 145986428
4-(4-bromophenyl)-3-(4-ethylphenyl)-2H-furan-5-one
CID 145992595
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
3-(2-(4-bromophenyl)-2-oxoethyl)isobenzofuran-1(3H)-one
CID 2952573
4-(4-bromophenyl)-2-methyl-2H-furan-5-one
CID 506545

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 134878077) is dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccc(Br)cc3)C=CC1O2.
What is the InChIKey of dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is NJZFMMMWBDJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-20-14(18)12-11-7-8-16(22-11,13(12)15(19)21-2)9-3-5-10(17)6-4-9/h3-8,11H,1-2H3.
What are the key properties of dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 365.18 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromophenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 134878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).