dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate

C11H10Br2O6 — CID 15420871

IUPACdimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(CBr)oc(CBr)c(C(=O)OC)c1=O
InChIInChI=1S/C11H10Br2O6/c1-17-10(15)7-5(3-12)19-6(4-13)8(9(7)14)11(16)18-2/h3-4H2,1-2H3
InChIKeyLVJAMLYKOMKKLC-UHFFFAOYSA-N
MW398.00 g/mol
LogP2.00
Rot. Bonds4

About dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate

dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate (PubChem CID 15420871) has the molecular formula C11H10Br2O6 and a molecular weight of 398.00 g/mol. Its IUPAC name is dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
PubChem CID15420871
Molecular FormulaC11H10Br2O6
Molecular Weight398.00 g/mol
Exact Mass395.88
IUPAC Namedimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(CBr)oc(CBr)c(C(=O)OC)c1=O
InChIInChI=1S/C11H10Br2O6/c1-17-10(15)7-5(3-12)19-6(4-13)8(9(7)14)11(16)18-2/h3-4H2,1-2H3
InChIKeyLVJAMLYKOMKKLC-UHFFFAOYSA-N
XLogP2.00
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.00
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 957562
Mls000737884
CID 222209
dimethyl 4-oxo-2-(trifluoromethyl)-6-(isopropyl)-4-H-pyran-3,5-dicarboxylate
CID 14373431
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
2,6-Diisopropyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129706999
Dibutyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
CID 249580
Diethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate
CID 11729596
Ethyl 4-oxo-6-propyl-2,3-dihydropyran-5-carboxylate
CID 12291202
Dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
CID 15420872

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate (CID 15420871) is dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate is COC(=O)c1c(CBr)oc(CBr)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
The InChIKey is LVJAMLYKOMKKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O6/c1-17-10(15)7-5(3-12)19-6(4-13)8(9(7)14)11(16)18-2/h3-4H2,1-2H3.
What are the key properties of dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate?
dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate has a molecular weight of 398.00 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-bis(bromomethyl)-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 15420871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).