N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride

C10H13ClN2O2 — CID 52948091

IUPACN'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride
SMILESC/C(N)=N\Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9;/h2-4H,5-6H2,1H3,(H2,11,12);1H
InChIKeyHUPAIRSANNAMDO-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.71
Rot. Bonds2

About N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride

N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride (PubChem CID 52948091) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride
PubChem CID52948091
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride
SMILESC/C(N)=N\Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C10H12N2O2.ClH/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9;/h2-4H,5-6H2,1H3,(H2,11,12);1H
InChIKeyHUPAIRSANNAMDO-UHFFFAOYSA-N
XLogP1.71
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride (CID 52948091) is N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride is C/C(N)=N\Cc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride?
The InChIKey is HUPAIRSANNAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.ClH/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9;/h2-4H,5-6H2,1H3,(H2,11,12);1H.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride?
N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)ethanimidamide;hydrochloride is sourced from PubChem (CID 52948091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).