5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile

C11H9FN4O2 — CID 117372891

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(F)cc(-c2noc(CN)n2)cc1C#N
InChIInChI=1S/C11H9FN4O2/c1-17-10-7(4-13)2-6(3-8(10)12)11-15-9(5-14)18-16-11/h2-3H,5,14H2,1H3
InChIKeyPHUSVOMTSLSQTR-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.21
Rot. Bonds3

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile (PubChem CID 117372891) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile
PubChem CID117372891
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile
SMILESCOc1c(F)cc(-c2noc(CN)n2)cc1C#N
InChIInChI=1S/C11H9FN4O2/c1-17-10-7(4-13)2-6(3-8(10)12)11-15-9(5-14)18-16-11/h2-3H,5,14H2,1H3
InChIKeyPHUSVOMTSLSQTR-UHFFFAOYSA-N
XLogP1.21
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
[3-(3,5-difluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117395925
[3-(4,5-difluoro-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430541
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 117385228
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
[3-(2,4-difluoro-3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117430536
2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
[3-(3-chloro-6-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397354
[3-(2,5-difluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354397
[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117447663

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile (CID 117372891) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile is COc1c(F)cc(-c2noc(CN)n2)cc1C#N.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile?
The InChIKey is PHUSVOMTSLSQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2/c1-17-10-7(4-13)2-6(3-8(10)12)11-15-9(5-14)18-16-11/h2-3H,5,14H2,1H3.
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile has a molecular weight of 248.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 117372891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).