2-(oxolan-3-yl)guanidine

C5H11N3O — CID 80714297

IUPAC2-(oxolan-3-yl)guanidine
SMILESNC(N)=NC1CCOC1
InChIInChI=1S/C5H11N3O/c6-5(7)8-4-1-2-9-3-4/h4H,1-3H2,(H4,6,7,8)
InChIKeyAHQFKDJMMBMJAG-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.95
Rot. Bonds1

About 2-(oxolan-3-yl)guanidine

2-(oxolan-3-yl)guanidine (PubChem CID 80714297) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-(oxolan-3-yl)guanidine.

Molecular Properties

Compound Name2-(oxolan-3-yl)guanidine
PubChem CID80714297
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name2-(oxolan-3-yl)guanidine
SMILESNC(N)=NC1CCOC1
InChIInChI=1S/C5H11N3O/c6-5(7)8-4-1-2-9-3-4/h4H,1-3H2,(H4,6,7,8)
InChIKeyAHQFKDJMMBMJAG-UHFFFAOYSA-N
XLogP-0.95
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(oxolan-3-yl)guanidine?
The IUPAC name of 2-(oxolan-3-yl)guanidine (CID 80714297) is 2-(oxolan-3-yl)guanidine.
What is the SMILES notation for 2-(oxolan-3-yl)guanidine?
The canonical SMILES for 2-(oxolan-3-yl)guanidine is NC(N)=NC1CCOC1.
What is the InChIKey of 2-(oxolan-3-yl)guanidine?
The InChIKey is AHQFKDJMMBMJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O/c6-5(7)8-4-1-2-9-3-4/h4H,1-3H2,(H4,6,7,8).
What are the key properties of 2-(oxolan-3-yl)guanidine?
2-(oxolan-3-yl)guanidine has a molecular weight of 129.16 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yl)guanidine is sourced from PubChem (CID 80714297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).