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

C11H11BrO6 — CID 15420872

IUPACdimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)oc(CBr)c(C(=O)OC)c1=O
InChIInChI=1S/C11H11BrO6/c1-5-7(10(14)16-2)9(13)8(11(15)17-3)6(4-12)18-5/h4H2,1-3H3
InChIKeyKMVXSGOALDSPMW-UHFFFAOYSA-N
MW319.11 g/mol
LogP1.42
Rot. Bonds3

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

dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate (PubChem CID 15420872) has the molecular formula C11H11BrO6 and a molecular weight of 319.11 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
PubChem CID15420872
Molecular FormulaC11H11BrO6
Molecular Weight319.11 g/mol
Exact Mass317.97
IUPAC Namedimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)oc(CBr)c(C(=O)OC)c1=O
InChIInChI=1S/C11H11BrO6/c1-5-7(10(14)16-2)9(13)8(11(15)17-3)6(4-12)18-5/h4H2,1-3H3
InChIKeyKMVXSGOALDSPMW-UHFFFAOYSA-N
XLogP1.42
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 51.42
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
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
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-Bis(bromomethyl)-3,5-di(methoxycarbonyl)-4h-pyran-4-one
CID 15420871
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
Tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 19387747

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate (CID 15420872) is dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate is COC(=O)c1c(C)oc(CBr)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
The InChIKey is KMVXSGOALDSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO6/c1-5-7(10(14)16-2)9(13)8(11(15)17-3)6(4-12)18-5/h4H2,1-3H3.
What are the key properties of dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate?
dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate has a molecular weight of 319.11 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-6-methyl-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 15420872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).