[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine

C12H13N3O4 — CID 55011863

IUPAC[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
SMILESCc1noc(COc2cc3c(cc2CN)OCO3)n1
InChIInChI=1S/C12H13N3O4/c1-7-14-12(19-15-7)5-16-9-3-11-10(17-6-18-11)2-8(9)4-13/h2-3H,4-6,13H2,1H3
InChIKeySBWKADFOAKURBV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.14
Rot. Bonds4

About [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine

[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine (PubChem CID 55011863) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound Name[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
PubChem CID55011863
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
SMILESCc1noc(COc2cc3c(cc2CN)OCO3)n1
InChIInChI=1S/C12H13N3O4/c1-7-14-12(19-15-7)5-16-9-3-11-10(17-6-18-11)2-8(9)4-13/h2-3H,4-6,13H2,1H3
InChIKeySBWKADFOAKURBV-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine (CID 55011863) is [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine is Cc1noc(COc2cc3c(cc2CN)OCO3)n1.
What is the InChIKey of [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is SBWKADFOAKURBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7-14-12(19-15-7)5-16-9-3-11-10(17-6-18-11)2-8(9)4-13/h2-3H,4-6,13H2,1H3.
What are the key properties of [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine?
[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine has a molecular weight of 263.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 55011863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).