2-(1,3-benzodioxol-5-yl)guanidine

C8H9N3O2 — CID 18950026

IUPAC2-(1,3-benzodioxol-5-yl)guanidine
SMILESNC(N)=Nc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9N3O2/c9-8(10)11-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H4,9,10,11)
InChIKeyOZINHCFSCQEUPW-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.32
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)guanidine

2-(1,3-benzodioxol-5-yl)guanidine (PubChem CID 18950026) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)guanidine
PubChem CID18950026
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-(1,3-benzodioxol-5-yl)guanidine
SMILESNC(N)=Nc1ccc2c(c1)OCO2
InChIInChI=1S/C8H9N3O2/c9-8(10)11-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H4,9,10,11)
InChIKeyOZINHCFSCQEUPW-UHFFFAOYSA-N
XLogP0.32
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,3-benzodioxol-5-yl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)guanidine (CID 18950026) is 2-(1,3-benzodioxol-5-yl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)guanidine is NC(N)=Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)guanidine?
The InChIKey is OZINHCFSCQEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-8(10)11-5-1-2-6-7(3-5)13-4-12-6/h1-3H,4H2,(H4,9,10,11).
What are the key properties of 2-(1,3-benzodioxol-5-yl)guanidine?
2-(1,3-benzodioxol-5-yl)guanidine has a molecular weight of 179.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)guanidine is sourced from PubChem (CID 18950026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).