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

C13H12BrNO3Se — CID 140693694

IUPACethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCOC(=O)c1[se]c(-c2ccc(O)c(Br)c2)nc1C
InChIInChI=1S/C13H12BrNO3Se/c1-3-18-13(17)11-7(2)15-12(19-11)8-4-5-10(16)9(14)6-8/h4-6,16H,3H2,1-2H3
InChIKeyKZSNNSBSORSDRQ-UHFFFAOYSA-N
MW389.11 g/mol
LogP2.76
Rot. Bonds3

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

ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (PubChem CID 140693694) has the molecular formula C13H12BrNO3Se and a molecular weight of 389.11 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
PubChem CID140693694
Molecular FormulaC13H12BrNO3Se
Molecular Weight389.11 g/mol
Exact Mass388.92
IUPAC Nameethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILESCCOC(=O)c1[se]c(-c2ccc(O)c(Br)c2)nc1C
InChIInChI=1S/C13H12BrNO3Se/c1-3-18-13(17)11-7(2)15-12(19-11)8-4-5-10(16)9(14)6-8/h4-6,16H,3H2,1-2H3
InChIKeyKZSNNSBSORSDRQ-UHFFFAOYSA-N
XLogP2.76
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.11
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 141349034
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693700
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 2-anilino-4-methyl-1,3-selenazole-5-carboxylate
CID 135084017
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916076
ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
CID 140693675
diethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662920
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate
CID 171775930
diethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate (CID 140693694) is ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is CCOC(=O)c1[se]c(-c2ccc(O)c(Br)c2)nc1C.
What is the InChIKey of ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The InChIKey is KZSNNSBSORSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3Se/c1-3-18-13(17)11-7(2)15-12(19-11)8-4-5-10(16)9(14)6-8/h4-6,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate?
ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate has a molecular weight of 389.11 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 140693694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).