Se-methyl 2-cyano-2-phenylpropaneselenoate

C11H11NOSe — CID 15778728

IUPACSe-methyl 2-cyano-2-phenylpropaneselenoate
SMILESC[Se]C(=O)C(C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NOSe/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyFNHIBMJPWZCASL-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.75
Rot. Bonds3

About Se-methyl 2-cyano-2-phenylpropaneselenoate

Se-methyl 2-cyano-2-phenylpropaneselenoate (PubChem CID 15778728) has the molecular formula C11H11NOSe and a molecular weight of 252.18 g/mol. Its IUPAC name is Se-methyl 2-cyano-2-phenylpropaneselenoate.

Molecular Properties

Compound NameSe-methyl 2-cyano-2-phenylpropaneselenoate
PubChem CID15778728
Molecular FormulaC11H11NOSe
Molecular Weight252.18 g/mol
Exact Mass253.00
IUPAC NameSe-methyl 2-cyano-2-phenylpropaneselenoate
SMILESC[Se]C(=O)C(C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NOSe/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyFNHIBMJPWZCASL-UHFFFAOYSA-N
XLogP1.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Se-methyl 2-(4-chlorophenyl)-2-cyanopropaneselenoate
CID 11011608
2-methyl-3-morpholin-4-yl-3-oxo-2-phenylpropanenitrile
CID 14076583
2,2-dicyano-N,N-dimethyl-2-phenylacetamide
CID 19919955
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
2-cyano-3,3-diphenylbutanoic acid
CID 19781187
2-hydroxy-N,N-dimethyl-2-phenylpropanamide
CID 121216825
3-(3,3-dimethylbutan-2-ylamino)-2-methyl-2-phenylbut-3-enenitrile;ethane;ethene
CID 145466513
(2R)-2-cyano-N-(6-methoxy-3-pyridinyl)-2-phenylpropanamide
CID 100784971
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789

Frequently Asked Questions

What is the IUPAC name of Se-methyl 2-cyano-2-phenylpropaneselenoate?
The IUPAC name of Se-methyl 2-cyano-2-phenylpropaneselenoate (CID 15778728) is Se-methyl 2-cyano-2-phenylpropaneselenoate.
What is the SMILES notation for Se-methyl 2-cyano-2-phenylpropaneselenoate?
The canonical SMILES for Se-methyl 2-cyano-2-phenylpropaneselenoate is C[Se]C(=O)C(C)(C#N)c1ccccc1.
What is the InChIKey of Se-methyl 2-cyano-2-phenylpropaneselenoate?
The InChIKey is FNHIBMJPWZCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOSe/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of Se-methyl 2-cyano-2-phenylpropaneselenoate?
Se-methyl 2-cyano-2-phenylpropaneselenoate has a molecular weight of 252.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Se-methyl 2-cyano-2-phenylpropaneselenoate is sourced from PubChem (CID 15778728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).