5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid

C12H13N3O3 — CID 117369998

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
SMILESCc1cc(-c2noc(CN)n2)cc(C(=O)O)c1C
InChIInChI=1S/C12H13N3O3/c1-6-3-8(4-9(7(6)2)12(16)17)11-14-10(5-13)18-15-11/h3-4H,5,13H2,1-2H3,(H,16,17)
InChIKeyZCLMLQLTULXWAK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.51
Rot. Bonds3

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid (PubChem CID 117369998) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
PubChem CID117369998
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
SMILESCc1cc(-c2noc(CN)n2)cc(C(=O)O)c1C
InChIInChI=1S/C12H13N3O3/c1-6-3-8(4-9(7(6)2)12(16)17)11-14-10(5-13)18-15-11/h3-4H,5,13H2,1-2H3,(H,16,17)
InChIKeyZCLMLQLTULXWAK-UHFFFAOYSA-N
XLogP1.51
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309504
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylaniline
CID 115112711
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-fluoro-2-methylbenzoic acid
CID 117380462
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
5-[5-(2-fluoro-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid
CID 158222117
[3-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 97179423
[3-(4-butan-2-yloxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 102548076
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid (CID 117369998) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid is Cc1cc(-c2noc(CN)n2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid?
The InChIKey is ZCLMLQLTULXWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-6-3-8(4-9(7(6)2)12(16)17)11-14-10(5-13)18-15-11/h3-4H,5,13H2,1-2H3,(H,16,17).
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 117369998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).