2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine

C10H10N6O2 — CID 168603494

IUPAC2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1cc2c(cc1/N=C(\N)N=C(N)N)OCO2
InChIInChI=1S/C10H10N6O2/c11-3-5-1-7-8(18-4-17-7)2-6(5)15-10(14)16-9(12)13/h1-2H,4H2,(H6,12,13,14,15,16)
InChIKeyJIAYFXSQSOAPRE-UHFFFAOYSA-N
MW246.23 g/mol
LogP-0.49
Rot. Bonds1

About 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine

2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine (PubChem CID 168603494) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine
PubChem CID168603494
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine
SMILESN#Cc1cc2c(cc1/N=C(\N)N=C(N)N)OCO2
InChIInChI=1S/C10H10N6O2/c11-3-5-1-7-8(18-4-17-7)2-6(5)15-10(14)16-9(12)13/h1-2H,4H2,(H6,12,13,14,15,16)
InChIKeyJIAYFXSQSOAPRE-UHFFFAOYSA-N
XLogP-0.49
TPSA145.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(2-cyano-4-formylphenyl)-1-(diaminomethylidene)guanidine
CID 168604976
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea
CID 122195834
2-(4-cyano-2-iodophenyl)-1-(diaminomethylidene)guanidine
CID 168601531
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-(4-cyano-2,6-diiodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168604546
6-ethoxy-1,3-benzodioxole-5-carbonitrile
CID 130132312
2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168605702
N-(6-cyano-1,3-benzodioxol-5-yl)benzamide
CID 175888730
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
2-[2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-3-oxo-1H-isoindol-5-yl]-1-(diaminomethylidene)guanidine
CID 168604887
methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
CID 169364510

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine (CID 168603494) is 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine is N#Cc1cc2c(cc1/N=C(\N)N=C(N)N)OCO2.
What is the InChIKey of 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine?
The InChIKey is JIAYFXSQSOAPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c11-3-5-1-7-8(18-4-17-7)2-6(5)15-10(14)16-9(12)13/h1-2H,4H2,(H6,12,13,14,15,16).
What are the key properties of 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine?
2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine has a molecular weight of 246.23 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).