dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate

C13H14O5 — CID 87081717

IUPACdimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(CC2CO2)c1C(=O)OC
InChIInChI=1S/C13H14O5/c1-16-12(14)10-5-3-4-8(6-9-7-18-9)11(10)13(15)17-2/h3-5,9H,6-7H2,1-2H3
InChIKeyXMAPULLGTRFNGG-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.20
Rot. Bonds4

About dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate

dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate (PubChem CID 87081717) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
PubChem CID87081717
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(CC2CO2)c1C(=O)OC
InChIInChI=1S/C13H14O5/c1-16-12(14)10-5-3-4-8(6-9-7-18-9)11(10)13(15)17-2/h3-5,9H,6-7H2,1-2H3
InChIKeyXMAPULLGTRFNGG-UHFFFAOYSA-N
XLogP1.20
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(acetamidomethyl)benzene-1,2-dicarboxylate
CID 21040132
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-(oxiran-2-ylmethoxycarbamoyl)benzoate
CID 13017303
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
dimethyl 3-(2-bicyclo[2.2.1]hept-5-enyl)benzene-1,2-dicarboxylate
CID 69028868
methyl 2-hydroxy-3-(piperidin-4-ylmethyl)benzoate
CID 118948751
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
N-[2-ethyl-6-(oxiran-2-ylmethyl)phenyl]benzamide
CID 174870889

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate (CID 87081717) is dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate is COC(=O)c1cccc(CC2CO2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate?
The InChIKey is XMAPULLGTRFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-12(14)10-5-3-4-8(6-9-7-18-9)11(10)13(15)17-2/h3-5,9H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate?
dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(oxiran-2-ylmethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 87081717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).