2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine

C9H12N4O4 — CID 4213946

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)NN(O)O
InChIInChI=1S/C9H12N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-3,14-15H,4-5H2,(H3,10,11,12)
InChIKeyNQWAXKZJXGHLAC-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.19
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine (PubChem CID 4213946) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
PubChem CID4213946
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)NN(O)O
InChIInChI=1S/C9H12N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-3,14-15H,4-5H2,(H3,10,11,12)
InChIKeyNQWAXKZJXGHLAC-UHFFFAOYSA-N
XLogP-0.19
TPSA112.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine (CID 4213946) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine is N/C(=N\Cc1ccc2c(c1)OCO2)NN(O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine?
The InChIKey is NQWAXKZJXGHLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-3,14-15H,4-5H2,(H3,10,11,12).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine has a molecular weight of 240.22 g/mol, XLogP of -0.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine is sourced from PubChem (CID 4213946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).