3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile

C14H13N3O2 — CID 106527338

IUPAC3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCOC(c1noc(-c2cccc(C#N)c2)n1)C1CC1
InChIInChI=1S/C14H13N3O2/c1-18-12(10-5-6-10)13-16-14(19-17-13)11-4-2-3-9(7-11)8-15/h2-4,7,10,12H,5-6H2,1H3
InChIKeyAAOZUIWLGHFIQS-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.71
Rot. Bonds4

About 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106527338) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106527338
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCOC(c1noc(-c2cccc(C#N)c2)n1)C1CC1
InChIInChI=1S/C14H13N3O2/c1-18-12(10-5-6-10)13-16-14(19-17-13)11-4-2-3-9(7-11)8-15/h2-4,7,10,12H,5-6H2,1H3
InChIKeyAAOZUIWLGHFIQS-UHFFFAOYSA-N
XLogP2.71
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
4-chloro-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 106503456
[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 61325038
5-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743414

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106527338) is 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile is COC(c1noc(-c2cccc(C#N)c2)n1)C1CC1.
What is the InChIKey of 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is AAOZUIWLGHFIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-18-12(10-5-6-10)13-16-14(19-17-13)11-4-2-3-9(7-11)8-15/h2-4,7,10,12H,5-6H2,1H3.
What are the key properties of 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106527338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).