tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate

C15H14N2O3Se — CID 162401916

IUPACtert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([Se]C#N)c(=O)c2ccccc21
InChIInChI=1S/C15H14N2O3Se/c1-15(2,3)20-14(19)17-8-12(21-9-16)13(18)10-6-4-5-7-11(10)17/h4-8H,1-3H3
InChIKeyRMKRLDVIXYBWFM-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.60
Rot. Bonds1

About tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate

tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate (PubChem CID 162401916) has the molecular formula C15H14N2O3Se and a molecular weight of 349.25 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
PubChem CID162401916
Molecular FormulaC15H14N2O3Se
Molecular Weight349.25 g/mol
Exact Mass350.02
IUPAC Nametert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc([Se]C#N)c(=O)c2ccccc21
InChIInChI=1S/C15H14N2O3Se/c1-15(2,3)20-14(19)17-8-12(21-9-16)13(18)10-6-4-5-7-11(10)17/h4-8H,1-3H3
InChIKeyRMKRLDVIXYBWFM-UHFFFAOYSA-N
XLogP1.60
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate (CID 162401916) is tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate is CC(C)(C)OC(=O)n1cc([Se]C#N)c(=O)c2ccccc21.
What is the InChIKey of tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate?
The InChIKey is RMKRLDVIXYBWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3Se/c1-15(2,3)20-14(19)17-8-12(21-9-16)13(18)10-6-4-5-7-11(10)17/h4-8H,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate?
tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate has a molecular weight of 349.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-selenocyanatoquinoline-1-carboxylate is sourced from PubChem (CID 162401916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).