2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride

C10H14ClN5O2 — CID 18950021

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13N5O2.ClH/c11-9(12)15-10(13)14-4-6-1-2-7-8(3-6)17-5-16-7;/h1-3H,4-5H2,(H6,11,12,13,14,15);1H
InChIKeyAILLSXXSBZTFBF-UHFFFAOYSA-N
MW271.71 g/mol
LogP-0.07
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 18950021) has the molecular formula C10H14ClN5O2 and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID18950021
Molecular FormulaC10H14ClN5O2
Molecular Weight271.71 g/mol
Exact Mass271.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13N5O2.ClH/c11-9(12)15-10(13)14-4-6-1-2-7-8(3-6)17-5-16-7;/h1-3H,4-5H2,(H6,11,12,13,14,15);1H
InChIKeyAILLSXXSBZTFBF-UHFFFAOYSA-N
XLogP-0.07
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
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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Related Compounds

N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride
CID 67370937
1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride
CID 158835764
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-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine
CID 67373427
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride (CID 18950021) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is AILLSXXSBZTFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2.ClH/c11-9(12)15-10(13)14-4-6-1-2-7-8(3-6)17-5-16-7;/h1-3H,4-5H2,(H6,11,12,13,14,15);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 271.71 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 18950021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).