5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine

C5H8ClN3O — CID 141451322

IUPAC5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine
SMILESCNc1noc(CCCl)n1
InChIInChI=1S/C5H8ClN3O/c1-7-5-8-4(2-3-6)10-9-5/h2-3H2,1H3,(H,7,9)
InChIKeyYCKWXETVPCXXPT-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.89
Rot. Bonds3

About 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine

5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine (PubChem CID 141451322) has the molecular formula C5H8ClN3O and a molecular weight of 161.59 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine
PubChem CID141451322
Molecular FormulaC5H8ClN3O
Molecular Weight161.59 g/mol
Exact Mass161.04
IUPAC Name5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine
SMILESCNc1noc(CCCl)n1
InChIInChI=1S/C5H8ClN3O/c1-7-5-8-4(2-3-6)10-9-5/h2-3H2,1H3,(H,7,9)
InChIKeyYCKWXETVPCXXPT-UHFFFAOYSA-N
XLogP0.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine (CID 141451322) is 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine is CNc1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine?
The InChIKey is YCKWXETVPCXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3O/c1-7-5-8-4(2-3-6)10-9-5/h2-3H2,1H3,(H,7,9).
What are the key properties of 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine?
5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine has a molecular weight of 161.59 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-methyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 141451322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).