methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate

C13H14O4Se — CID 102043584

IUPACmethyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)cc2c(=O)o[se]c12
InChIInChI=1S/C13H14O4Se/c1-13(2,3)7-5-8(11(14)16-4)10-9(6-7)12(15)17-18-10/h5-6H,1-4H3
InChIKeyCLECLABFROMGOG-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.93
Rot. Bonds1

About methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate

methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate (PubChem CID 102043584) has the molecular formula C13H14O4Se and a molecular weight of 313.21 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate
PubChem CID102043584
Molecular FormulaC13H14O4Se
Molecular Weight313.21 g/mol
Exact Mass314.01
IUPAC Namemethyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)cc2c(=O)o[se]c12
InChIInChI=1S/C13H14O4Se/c1-13(2,3)7-5-8(11(14)16-4)10-9(6-7)12(15)17-18-10/h5-6H,1-4H3
InChIKeyCLECLABFROMGOG-UHFFFAOYSA-N
XLogP1.93
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate (CID 102043584) is methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate is COC(=O)c1cc(C(C)(C)C)cc2c(=O)o[se]c12.
What is the InChIKey of methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate?
The InChIKey is CLECLABFROMGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4Se/c1-13(2,3)7-5-8(11(14)16-4)10-9(6-7)12(15)17-18-10/h5-6H,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate?
methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate has a molecular weight of 313.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-oxo-2,1-benzoxaselenole-7-carboxylate is sourced from PubChem (CID 102043584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).