2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine

C4H6ClN5O — CID 4872791

IUPAC2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CCl)no1
InChIInChI=1S/C4H6ClN5O/c5-1-2-8-4(11-10-2)9-3(6)7/h1H2,(H4,6,7,8,9,10)
InChIKeyIPOXPXHQMSEBFF-UHFFFAOYSA-N
MW175.58 g/mol
LogP-0.29
Rot. Bonds2

About 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine

2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine (PubChem CID 4872791) has the molecular formula C4H6ClN5O and a molecular weight of 175.58 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine
PubChem CID4872791
Molecular FormulaC4H6ClN5O
Molecular Weight175.58 g/mol
Exact Mass175.03
IUPAC Name2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CCl)no1
InChIInChI=1S/C4H6ClN5O/c5-1-2-8-4(11-10-2)9-3(6)7/h1H2,(H4,6,7,8,9,10)
InChIKeyIPOXPXHQMSEBFF-UHFFFAOYSA-N
XLogP-0.29
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine?
The IUPAC name of 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine (CID 4872791) is 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine.
What is the SMILES notation for 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine?
The canonical SMILES for 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine is NC(N)=Nc1nc(CCl)no1.
What is the InChIKey of 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine?
The InChIKey is IPOXPXHQMSEBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN5O/c5-1-2-8-4(11-10-2)9-3(6)7/h1H2,(H4,6,7,8,9,10).
What are the key properties of 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine?
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine has a molecular weight of 175.58 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine is sourced from PubChem (CID 4872791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).