ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate

C14H12N2O3Se — CID 140693700

IUPACethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)[se]2)ccc1O
InChIInChI=1S/C14H12N2O3Se/c1-4-19-14(18)12-8(2)16-13(20-12)9-5-6-11(17)10(7-9)15-3/h5-7,17H,4H2,1-2H3
InChIKeyHUFOKEGOCFZAGY-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.55
Rot. Bonds3

About ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate

ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate (PubChem CID 140693700) has the molecular formula C14H12N2O3Se and a molecular weight of 335.22 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
PubChem CID140693700
Molecular FormulaC14H12N2O3Se
Molecular Weight335.22 g/mol
Exact Mass336.00
IUPAC Nameethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)[se]2)ccc1O
InChIInChI=1S/C14H12N2O3Se/c1-4-19-14(18)12-8(2)16-13(20-12)9-5-6-11(17)10(7-9)15-3/h5-7,17H,4H2,1-2H3
InChIKeyHUFOKEGOCFZAGY-UHFFFAOYSA-N
XLogP2.55
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 141349034
ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
CID 140693675
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-chloro-5-isocyano-2-methylpyridine-3-carboxylate
CID 140911575
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
diethyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 135662922
2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 73387519
ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
CID 59518212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate (CID 140693700) is ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate is [C-]#[N+]c1cc(-c2nc(C)c(C(=O)OCC)[se]2)ccc1O.
What is the InChIKey of ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
The InChIKey is HUFOKEGOCFZAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3Se/c1-4-19-14(18)12-8(2)16-13(20-12)9-5-6-11(17)10(7-9)15-3/h5-7,17H,4H2,1-2H3.
What are the key properties of ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate?
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate has a molecular weight of 335.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 140693700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).