[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

C11H11N3O4 — CID 117375304

IUPAC[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc2c(c1-c1noc(CN)n1)OCO2
InChIInChI=1S/C11H11N3O4/c1-15-6-2-3-7-10(17-5-16-7)9(6)11-13-8(4-12)18-14-11/h2-3H,4-5,12H2,1H3
InChIKeyWYPVSFXLQAGOHE-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.93
Rot. Bonds3

About [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117375304) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117375304
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1ccc2c(c1-c1noc(CN)n1)OCO2
InChIInChI=1S/C11H11N3O4/c1-15-6-2-3-7-10(17-5-16-7)9(6)11-13-8(4-12)18-14-11/h2-3H,4-5,12H2,1H3
InChIKeyWYPVSFXLQAGOHE-UHFFFAOYSA-N
XLogP0.93
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
[3-(2-chloro-3-methoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387064
[3-(6-ethyl-2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412430
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412050
[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117416691
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816

Frequently Asked Questions

What is the IUPAC name of [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117375304) is [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is COc1ccc2c(c1-c1noc(CN)n1)OCO2.
What is the InChIKey of [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WYPVSFXLQAGOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-15-6-2-3-7-10(17-5-16-7)9(6)11-13-8(4-12)18-14-11/h2-3H,4-5,12H2,1H3.
What are the key properties of [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 249.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117375304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).