diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate

C11H15BrO4 — CID 10589631

IUPACdiethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(Br)C1
InChIInChI=1S/C11H15BrO4/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h5H,3-4,6-7H2,1-2H3
InChIKeyKOTNFSYWDHZEHU-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.17
Rot. Bonds4

About diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate

diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10589631) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
PubChem CID10589631
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Namediethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(Br)C1
InChIInChI=1S/C11H15BrO4/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h5H,3-4,6-7H2,1-2H3
InChIKeyKOTNFSYWDHZEHU-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate (CID 10589631) is diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(Br)C1.
What is the InChIKey of diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is KOTNFSYWDHZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h5H,3-4,6-7H2,1-2H3.
What are the key properties of diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 291.14 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10589631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).