[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine

C11H10BrN3O3 — CID 117496669

IUPAC[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1c(Br)c(-c2noc(CN)n2)cc2c1OCO2
InChIInChI=1S/C11H10BrN3O3/c1-5-9(12)6(2-7-10(5)17-4-16-7)11-14-8(3-13)18-15-11/h2H,3-4,13H2,1H3
InChIKeyIOHZFLLCPCQPAS-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.99
Rot. Bonds2

About [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117496669) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117496669
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1c(Br)c(-c2noc(CN)n2)cc2c1OCO2
InChIInChI=1S/C11H10BrN3O3/c1-5-9(12)6(2-7-10(5)17-4-16-7)11-14-8(3-13)18-15-11/h2H,3-4,13H2,1H3
InChIKeyIOHZFLLCPCQPAS-UHFFFAOYSA-N
XLogP1.99
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(6-bromo-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479686
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117494358
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412050
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-6-methoxyphenol
CID 136966383
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117496669) is [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1c(Br)c(-c2noc(CN)n2)cc2c1OCO2.
What is the InChIKey of [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is IOHZFLLCPCQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-5-9(12)6(2-7-10(5)17-4-16-7)11-14-8(3-13)18-15-11/h2H,3-4,13H2,1H3.
What are the key properties of [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 312.12 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).