[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine

C12H13N3O4 — CID 117412050

IUPAC[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1ccc(-c2noc(CN)n2)c2c1OCO2
InChIInChI=1S/C12H13N3O4/c1-16-5-7-2-3-8(11-10(7)17-6-18-11)12-14-9(4-13)19-15-12/h2-3H,4-6,13H2,1H3
InChIKeyKOPBCZXNBDLVAQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.07
Rot. Bonds4

About [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117412050) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117412050
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1ccc(-c2noc(CN)n2)c2c1OCO2
InChIInChI=1S/C12H13N3O4/c1-16-5-7-2-3-8(11-10(7)17-6-18-11)12-14-9(4-13)19-15-12/h2-3H,4-6,13H2,1H3
InChIKeyKOPBCZXNBDLVAQ-UHFFFAOYSA-N
XLogP1.07
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
5-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2-oxazole-3-carboxylic acid
CID 117443796
[3-[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117421223
[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117496669
[3-(3,4-difluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117354407
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
[3-(2-chloro-3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117427190
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452

Frequently Asked Questions

What is the IUPAC name of [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117412050) is [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine is COCc1ccc(-c2noc(CN)n2)c2c1OCO2.
What is the InChIKey of [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is KOPBCZXNBDLVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-16-5-7-2-3-8(11-10(7)17-6-18-11)12-14-9(4-13)19-15-12/h2-3H,4-6,13H2,1H3.
What are the key properties of [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 263.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117412050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).