ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate

C8H7BrO5 — CID 46948718

IUPACethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occ(O)c(=O)c1Br
InChIInChI=1S/C8H7BrO5/c1-2-13-8(12)7-5(9)6(11)4(10)3-14-7/h3,10H,2H2,1H3
InChIKeyBZTCUNYMNYZRMB-UHFFFAOYSA-N
MW263.04 g/mol
LogP1.28
Rot. Bonds2

About ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate

ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate (PubChem CID 46948718) has the molecular formula C8H7BrO5 and a molecular weight of 263.04 g/mol. Its IUPAC name is ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate
PubChem CID46948718
Molecular FormulaC8H7BrO5
Molecular Weight263.04 g/mol
Exact Mass261.95
IUPAC Nameethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occ(O)c(=O)c1Br
InChIInChI=1S/C8H7BrO5/c1-2-13-8(12)7-5(9)6(11)4(10)3-14-7/h3,10H,2H2,1H3
InChIKeyBZTCUNYMNYZRMB-UHFFFAOYSA-N
XLogP1.28
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.04
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate (CID 46948718) is ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate is CCOC(=O)c1occ(O)c(=O)c1Br.
What is the InChIKey of ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate?
The InChIKey is BZTCUNYMNYZRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO5/c1-2-13-8(12)7-5(9)6(11)4(10)3-14-7/h3,10H,2H2,1H3.
What are the key properties of ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate?
ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate has a molecular weight of 263.04 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-hydroxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 46948718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).