ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate

C11H13Br3O4 — CID 59755547

IUPACethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)Br)OC(C)C(Br)(Br)C1=O
InChIInChI=1S/C11H13Br3O4/c1-4-17-10(16)7-8(5(2)12)18-6(3)11(13,14)9(7)15/h5-6H,4H2,1-3H3
InChIKeyBSQRJYPYDPSHOQ-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.06
Rot. Bonds3

About ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate

ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate (PubChem CID 59755547) has the molecular formula C11H13Br3O4 and a molecular weight of 448.93 g/mol. Its IUPAC name is ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate
PubChem CID59755547
Molecular FormulaC11H13Br3O4
Molecular Weight448.93 g/mol
Exact Mass445.84
IUPAC Nameethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)Br)OC(C)C(Br)(Br)C1=O
InChIInChI=1S/C11H13Br3O4/c1-4-17-10(16)7-8(5(2)12)18-6(3)11(13,14)9(7)15/h5-6H,4H2,1-3H3
InChIKeyBSQRJYPYDPSHOQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate (CID 59755547) is ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate is CCOC(=O)C1=C(C(C)Br)OC(C)C(Br)(Br)C1=O.
What is the InChIKey of ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate?
The InChIKey is BSQRJYPYDPSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br3O4/c1-4-17-10(16)7-8(5(2)12)18-6(3)11(13,14)9(7)15/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate?
ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dibromo-6-(1-bromoethyl)-2-methyl-4-oxo-2H-pyran-5-carboxylate is sourced from PubChem (CID 59755547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).