ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate

C13H11BrClNO2Se — CID 141349034

IUPACethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCOC(=O)c1[se]c(-c2ccc(Cl)c(Br)c2)nc1C
InChIInChI=1S/C13H11BrClNO2Se/c1-3-18-13(17)11-7(2)16-12(19-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3
InChIKeyPTVDELJKUSXUKN-UHFFFAOYSA-N
MW407.55 g/mol
LogP3.71
Rot. Bonds3

About ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate

ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate (PubChem CID 141349034) has the molecular formula C13H11BrClNO2Se and a molecular weight of 407.55 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
PubChem CID141349034
Molecular FormulaC13H11BrClNO2Se
Molecular Weight407.55 g/mol
Exact Mass406.88
IUPAC Nameethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCOC(=O)c1[se]c(-c2ccc(Cl)c(Br)c2)nc1C
InChIInChI=1S/C13H11BrClNO2Se/c1-3-18-13(17)11-7(2)16-12(19-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3
InChIKeyPTVDELJKUSXUKN-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.71
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

ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693694
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693700
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469749
ethyl 5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81307167
ethyl 6-bromo-5-chloropyridine-2-carboxylate
CID 46311447
ethyl 2-anilino-4-methyl-1,3-selenazole-5-carboxylate
CID 135084017
ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
CID 140693675
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate (CID 141349034) is ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate is CCOC(=O)c1[se]c(-c2ccc(Cl)c(Br)c2)nc1C.
What is the InChIKey of ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The InChIKey is PTVDELJKUSXUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2Se/c1-3-18-13(17)11-7(2)16-12(19-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 141349034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).