1-(4-imidazol-1-ylphenyl)-2-nitroguanidine

C10H10N6O2 — CID 135600877

IUPAC1-(4-imidazol-1-ylphenyl)-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C10H10N6O2/c11-10(14-16(17)18)13-8-1-3-9(4-2-8)15-6-5-12-7-15/h1-7H,(H3,11,13,14)
InChIKeyLIQBEXXSIHWOIO-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.79
Rot. Bonds3

About 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine

1-(4-imidazol-1-ylphenyl)-2-nitroguanidine (PubChem CID 135600877) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine.

Molecular Properties

Compound Name1-(4-imidazol-1-ylphenyl)-2-nitroguanidine
PubChem CID135600877
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-(4-imidazol-1-ylphenyl)-2-nitroguanidine
SMILESNC(=N[N+](=O)[O-])Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C10H10N6O2/c11-10(14-16(17)18)13-8-1-3-9(4-2-8)15-6-5-12-7-15/h1-7H,(H3,11,13,14)
InChIKeyLIQBEXXSIHWOIO-UHFFFAOYSA-N
XLogP0.79
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
nitric acid;2-nitro-1-pyridin-3-ylguanidine
CID 173142805
N-(4-imidazol-1-ylphenyl)-2,2-dimethylpropanamide
CID 37186383
2,2,2-trifluoro-N-(4-imidazol-1-ylphenyl)acetamide
CID 110470971
ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
CID 19438777
3-amino-N-(4-imidazol-1-ylphenyl)pyrazine-2-carboxamide
CID 31410270
1-(4-chlorophenyl)-3-(4-imidazol-1-ylphenyl)urea
CID 87013033
3-[(4-imidazol-1-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39035583
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
N-(4-imidazol-1-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 37239311
N'-hydroxy-4-imidazol-1-ylbenzenecarboximidamide
CID 43188203
3,5-bis(4-imidazol-1-ylphenyl)-1,2,4-triazol-4-amine
CID 91579296

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine?
The IUPAC name of 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine (CID 135600877) is 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine.
What is the SMILES notation for 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine?
The canonical SMILES for 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine is NC(=N[N+](=O)[O-])Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine?
The InChIKey is LIQBEXXSIHWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c11-10(14-16(17)18)13-8-1-3-9(4-2-8)15-6-5-12-7-15/h1-7H,(H3,11,13,14).
What are the key properties of 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine?
1-(4-imidazol-1-ylphenyl)-2-nitroguanidine has a molecular weight of 246.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylphenyl)-2-nitroguanidine is sourced from PubChem (CID 135600877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).