(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate

C14H11NO3Se — CID 134817402

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate
SMILESN#C[Se]Cc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C14H11NO3Se/c15-10-19-9-12-6-13(16)14(8-17-12)18-7-11-4-2-1-3-5-11/h1-6,8H,7,9H2
InChIKeyXDKRVRNTSWYJTF-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.90
Rot. Bonds5

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate (PubChem CID 134817402) has the molecular formula C14H11NO3Se and a molecular weight of 320.21 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate
PubChem CID134817402
Molecular FormulaC14H11NO3Se
Molecular Weight320.21 g/mol
Exact Mass320.99
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate
SMILESN#C[Se]Cc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C14H11NO3Se/c15-10-19-9-12-6-13(16)14(8-17-12)18-7-11-4-2-1-3-5-11/h1-6,8H,7,9H2
InChIKeyXDKRVRNTSWYJTF-UHFFFAOYSA-N
XLogP1.90
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 120521
CID 120521
CID 1490119
CID 1490119
CID 5162569
CID 5162569
CID 901598
CID 901598
CID 3691284
CID 3691284
CID 703030
CID 703030
CID 100464
CID 100464
CID 703028
CID 703028
CID 1479277
CID 1479277
CID 5314262
CID 5314262
CID 244731
CID 244731
CID 5468708
CID 5468708

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate (CID 134817402) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate is N#C[Se]Cc1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate?
The InChIKey is XDKRVRNTSWYJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3Se/c15-10-19-9-12-6-13(16)14(8-17-12)18-7-11-4-2-1-3-5-11/h1-6,8H,7,9H2.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate has a molecular weight of 320.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl selenocyanate is sourced from PubChem (CID 134817402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).