1-benzylidene-3-nitroguanidine

C8H8N4O2 — CID 135515792

IUPAC1-benzylidene-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8N4O2/c9-8(11-12(13)14)10-6-7-4-2-1-3-5-7/h1-6H,(H2,9,11)
InChIKeyDVWYVTNNJODUOA-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.82
Rot. Bonds2

About 1-benzylidene-3-nitroguanidine

1-benzylidene-3-nitroguanidine (PubChem CID 135515792) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-benzylidene-3-nitroguanidine.

Molecular Properties

Compound Name1-benzylidene-3-nitroguanidine
PubChem CID135515792
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name1-benzylidene-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C8H8N4O2/c9-8(11-12(13)14)10-6-7-4-2-1-3-5-7/h1-6H,(H2,9,11)
InChIKeyDVWYVTNNJODUOA-UHFFFAOYSA-N
XLogP0.82
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(1E)-1-benzylidene-3-nitroguanidine
CID 135771716
1-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]-3-nitroguanidine
CID 135498182
2-methyl-N-nitro-3-phenylprop-2-enamide
CID 66709876
[amino-(N-benzylidenecarbamimidoyl)amino] acetate
CID 174496441
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
2-nitroethenylbenzene
CID 7626
[(E)-2-nitroethenyl]benzene
CID 5284459
acridine;1-nitroguanidine
CID 174339962
N-benzylidenemethanimidamide
CID 142931024
5-amino-N-nitro-3-phenylpyrazole-1-carboximidamide
CID 137128703
N-(benzylideneamino)-5-nitro-1H-1,2,4-triazole-3-carboxamide
CID 135414804

Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-3-nitroguanidine?
The IUPAC name of 1-benzylidene-3-nitroguanidine (CID 135515792) is 1-benzylidene-3-nitroguanidine.
What is the SMILES notation for 1-benzylidene-3-nitroguanidine?
The canonical SMILES for 1-benzylidene-3-nitroguanidine is [H]/N=C(/N=Cc1ccccc1)N[N+](=O)[O-].
What is the InChIKey of 1-benzylidene-3-nitroguanidine?
The InChIKey is DVWYVTNNJODUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c9-8(11-12(13)14)10-6-7-4-2-1-3-5-7/h1-6H,(H2,9,11).
What are the key properties of 1-benzylidene-3-nitroguanidine?
1-benzylidene-3-nitroguanidine has a molecular weight of 192.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-3-nitroguanidine is sourced from PubChem (CID 135515792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).