1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine

C9H8N4O4 — CID 51427314

IUPAC1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
SMILESN/C(N=Cc1ccc2c(c1)OCO2)=N\[N+](=O)[O-]
InChIInChI=1S/C9H8N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,10,12)
InChIKeyDSDPCDQFAIZYSA-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.34
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine

1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine (PubChem CID 51427314) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
PubChem CID51427314
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine
SMILESN/C(N=Cc1ccc2c(c1)OCO2)=N\[N+](=O)[O-]
InChIInChI=1S/C9H8N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,10,12)
InChIKeyDSDPCDQFAIZYSA-UHFFFAOYSA-N
XLogP0.34
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
1,1-diamino-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]methanimine oxide;4-methylbenzenesulfonic acid
CID 135571166
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
CID 12062652
4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1-(2,6-dichloro-4-pyridinyl)urea
CID 76852124

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine (CID 51427314) is 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine is N/C(N=Cc1ccc2c(c1)OCO2)=N\[N+](=O)[O-].
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine?
The InChIKey is DSDPCDQFAIZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c10-9(12-13(14)15)11-4-6-1-2-7-8(3-6)17-5-16-7/h1-4H,5H2,(H2,10,12).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine?
1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine has a molecular weight of 236.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylidene)-2-nitroguanidine is sourced from PubChem (CID 51427314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).