ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile

C13H12FN3O3 — CID 162030220

IUPACethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile
SMILESC#N.CCOC(=O)c1noc(-c2ccc(C)cc2F)n1
InChIInChI=1S/C12H11FN2O3.CHN/c1-3-17-12(16)10-14-11(18-15-10)8-5-4-7(2)6-9(8)13;1-2/h4-6H,3H2,1-2H3;1H
InChIKeyYVXORSOIYURRLU-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.50
Rot. Bonds3

About ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile

ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile (PubChem CID 162030220) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile.

Molecular Properties

Compound Nameethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile
PubChem CID162030220
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile
SMILESC#N.CCOC(=O)c1noc(-c2ccc(C)cc2F)n1
InChIInChI=1S/C12H11FN2O3.CHN/c1-3-17-12(16)10-14-11(18-15-10)8-5-4-7(2)6-9(8)13;1-2/h4-6H,3H2,1-2H3;1H
InChIKeyYVXORSOIYURRLU-UHFFFAOYSA-N
XLogP2.50
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81117011
ethyl 5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379181
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
ethyl 5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 113396006
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
ethyl 5-(2,3-dichlorophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379232
ethyl 5-(2-amino-4,5-dimethoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115970566
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile?
The IUPAC name of ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile (CID 162030220) is ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile.
What is the SMILES notation for ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile?
The canonical SMILES for ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile is C#N.CCOC(=O)c1noc(-c2ccc(C)cc2F)n1.
What is the InChIKey of ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile?
The InChIKey is YVXORSOIYURRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3.CHN/c1-3-17-12(16)10-14-11(18-15-10)8-5-4-7(2)6-9(8)13;1-2/h4-6H,3H2,1-2H3;1H.
What are the key properties of ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile?
ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile has a molecular weight of 277.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylate;formonitrile is sourced from PubChem (CID 162030220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).