ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate

C11H10N4O3 — CID 106526585

IUPACethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C#N)cn2C)n1
InChIInChI=1S/C11H10N4O3/c1-3-17-11(16)9-13-10(18-14-9)8-4-7(5-12)6-15(8)2/h4,6H,3H2,1-2H3
InChIKeyRGNZGPIZNHKDJE-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.12
Rot. Bonds3

About ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 106526585) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID106526585
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Nameethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(C#N)cn2C)n1
InChIInChI=1S/C11H10N4O3/c1-3-17-11(16)9-13-10(18-14-9)8-4-7(5-12)6-15(8)2/h4,6H,3H2,1-2H3
InChIKeyRGNZGPIZNHKDJE-UHFFFAOYSA-N
XLogP1.12
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrole-3-carbonitrile
CID 106526842
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
CID 112631666
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66157601
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814
1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 106527540
ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile
CID 162030220
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115970566

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate (CID 106526585) is ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(C#N)cn2C)n1.
What is the InChIKey of ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is RGNZGPIZNHKDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-3-17-11(16)9-13-10(18-14-9)8-4-7(5-12)6-15(8)2/h4,6H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 246.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 106526585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).