[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C9H8ClN3O — CID 2996883

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
InChIKeyUSMFKHRKUSNPBL-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.85
Rot. Bonds2

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 2996883) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID2996883
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
InChIKeyUSMFKHRKUSNPBL-UHFFFAOYSA-N
XLogP1.85
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 2996883) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is USMFKHRKUSNPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 209.64 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 2996883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).