2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol

C10H10ClN3O2 — CID 136952236

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc(-c2noc(CN)n2)c1O
InChIInChI=1S/C10H10ClN3O2/c1-5-2-6(11)3-7(9(5)15)10-13-8(4-12)16-14-10/h2-3,15H,4,12H2,1H3
InChIKeyWZAWKHBLOOIJLJ-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.86
Rot. Bonds2

About 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol (PubChem CID 136952236) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
PubChem CID136952236
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
SMILESCc1cc(Cl)cc(-c2noc(CN)n2)c1O
InChIInChI=1S/C10H10ClN3O2/c1-5-2-6(11)3-7(9(5)15)10-13-8(4-12)16-14-10/h2-3,15H,4,12H2,1H3
InChIKeyWZAWKHBLOOIJLJ-UHFFFAOYSA-N
XLogP1.86
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460
6-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-bromo-3,4-dimethylphenol
CID 136966332
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-methylbenzene-1,2-diol
CID 136993816
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-fluoro-2-methoxy-6-methylphenol
CID 136942270
[3-(2,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 71829645
[3-(2,3,4,5-tetramethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117334554
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
[3-(6-chloro-2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117348084
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
[3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117452342

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol (CID 136952236) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol is Cc1cc(Cl)cc(-c2noc(CN)n2)c1O.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol?
The InChIKey is WZAWKHBLOOIJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-5-2-6(11)3-7(9(5)15)10-13-8(4-12)16-14-10/h2-3,15H,4,12H2,1H3.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol has a molecular weight of 239.66 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol is sourced from PubChem (CID 136952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).