Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate

C18H17NO2Se — CID 71444569

IUPAC—
SMILESCOC(=O)C(C#N)=[Se](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO2Se/c1-21-18(20)17(12-19)22(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3
InChIKeyPYNCHNVPPMRWOZ-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.50
Rot. Bonds5

About Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate

Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate (PubChem CID 71444569) has the molecular formula C18H17NO2Se and a molecular weight of 358.30 g/mol.

Molecular Properties

Compound NameMethyl cyano(dibenzyl-lambda~4~-selanylidene)acetate
PubChem CID71444569
Molecular FormulaC18H17NO2Se
Molecular Weight358.30 g/mol
Exact Mass359.04
IUPAC Name—
SMILESCOC(=O)C(C#N)=[Se](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H17NO2Se/c1-21-18(20)17(12-19)22(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3
InChIKeyPYNCHNVPPMRWOZ-UHFFFAOYSA-N
XLogP2.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzylprop-2-enoate
CID 575761
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CID 102242689
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
carbon dioxide;methyl 2-phenylacetate
CID 159198536
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204

Frequently Asked Questions

What is the IUPAC name of Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate?
The IUPAC name of Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate (CID 71444569) is not available.
What is the SMILES notation for Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate?
The canonical SMILES for Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate is COC(=O)C(C#N)=[Se](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate?
The InChIKey is PYNCHNVPPMRWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2Se/c1-21-18(20)17(12-19)22(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-11H,13-14H2,1H3.
What are the key properties of Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate?
Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate has a molecular weight of 358.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate is sourced from PubChem (CID 71444569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).