5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine

C11H12ClN3O2 — CID 91675568

IUPAC5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(C)c(OCc2nnc(N)o2)c(Cl)c1
InChIInChI=1S/C11H12ClN3O2/c1-6-3-7(2)10(8(12)4-6)16-5-9-14-15-11(13)17-9/h3-4H,5H2,1-2H3,(H2,13,15)
InChIKeyJWBAZUBUURSQKV-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.50
Rot. Bonds3

About 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine

5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91675568) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID91675568
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(C)c(OCc2nnc(N)o2)c(Cl)c1
InChIInChI=1S/C11H12ClN3O2/c1-6-3-7(2)10(8(12)4-6)16-5-9-14-15-11(13)17-9/h3-4H,5H2,1-2H3,(H2,13,15)
InChIKeyJWBAZUBUURSQKV-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine (CID 91675568) is 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine is Cc1cc(C)c(OCc2nnc(N)o2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is JWBAZUBUURSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-6-3-7(2)10(8(12)4-6)16-5-9-14-15-11(13)17-9/h3-4H,5H2,1-2H3,(H2,13,15).
What are the key properties of 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 253.69 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91675568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).