2-(4-chlorophenyl)selanyl-3-methylbut-2-enal

C11H11ClOSe — CID 139265079

IUPAC2-(4-chlorophenyl)selanyl-3-methylbut-2-enal
SMILESCC(C)=C(C=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOSe/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-7H,1-2H3
InChIKeyMSIVQNCUNHDPKI-UHFFFAOYSA-N
MW273.62 g/mol
LogP2.16
Rot. Bonds3

About 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal

2-(4-chlorophenyl)selanyl-3-methylbut-2-enal (PubChem CID 139265079) has the molecular formula C11H11ClOSe and a molecular weight of 273.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal.

Molecular Properties

Compound Name2-(4-chlorophenyl)selanyl-3-methylbut-2-enal
PubChem CID139265079
Molecular FormulaC11H11ClOSe
Molecular Weight273.62 g/mol
Exact Mass273.97
IUPAC Name2-(4-chlorophenyl)selanyl-3-methylbut-2-enal
SMILESCC(C)=C(C=O)[Se]c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOSe/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-7H,1-2H3
InChIKeyMSIVQNCUNHDPKI-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.62
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal?
The IUPAC name of 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal (CID 139265079) is 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal.
What is the SMILES notation for 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal?
The canonical SMILES for 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal is CC(C)=C(C=O)[Se]c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal?
The InChIKey is MSIVQNCUNHDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOSe/c1-8(2)11(7-13)14-10-5-3-9(12)4-6-10/h3-7H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal?
2-(4-chlorophenyl)selanyl-3-methylbut-2-enal has a molecular weight of 273.62 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)selanyl-3-methylbut-2-enal is sourced from PubChem (CID 139265079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).