4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile

C13H13N3O2 — CID 103827457

IUPAC4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
SMILESCOCCc1noc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(8-14)3-4-11(9)13-15-12(16-18-13)5-6-17-2/h3-4,7H,5-6H2,1-2H3
InChIKeyNSQKZDASCXAJAZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.11
Rot. Bonds4

About 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile

4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile (PubChem CID 103827457) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
PubChem CID103827457
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
SMILESCOCCc1noc(-c2ccc(C#N)cc2C)n1
InChIInChI=1S/C13H13N3O2/c1-9-7-10(8-14)3-4-11(9)13-15-12(16-18-13)5-6-17-2/h3-4,7H,5-6H2,1-2H3
InChIKeyNSQKZDASCXAJAZ-UHFFFAOYSA-N
XLogP2.11
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
CID 103827449
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751338
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
3-fluoro-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114002284
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 82830184
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525960

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile (CID 103827457) is 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile is COCCc1noc(-c2ccc(C#N)cc2C)n1.
What is the InChIKey of 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The InChIKey is NSQKZDASCXAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-7-10(8-14)3-4-11(9)13-15-12(16-18-13)5-6-17-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 103827457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).