2-(5-nitro-1H-imidazol-4-yl)guanidine

C4H6N6O2 — CID 135742030

IUPAC2-(5-nitro-1H-imidazol-4-yl)guanidine
SMILESNC(N)=Nc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H6N6O2/c5-4(6)9-2-3(10(11)12)8-1-7-2/h1H,(H,7,8)(H4,5,6,9)
InChIKeyWQUZHUKQQZMTLF-UHFFFAOYSA-N
MW170.13 g/mol
LogP-0.78
Rot. Bonds2

About 2-(5-nitro-1H-imidazol-4-yl)guanidine

2-(5-nitro-1H-imidazol-4-yl)guanidine (PubChem CID 135742030) has the molecular formula C4H6N6O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-(5-nitro-1H-imidazol-4-yl)guanidine.

Molecular Properties

Compound Name2-(5-nitro-1H-imidazol-4-yl)guanidine
PubChem CID135742030
Molecular FormulaC4H6N6O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name2-(5-nitro-1H-imidazol-4-yl)guanidine
SMILESNC(N)=Nc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C4H6N6O2/c5-4(6)9-2-3(10(11)12)8-1-7-2/h1H,(H,7,8)(H4,5,6,9)
InChIKeyWQUZHUKQQZMTLF-UHFFFAOYSA-N
XLogP-0.78
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-0.78
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-imidazol-4-yl)guanidine?
The IUPAC name of 2-(5-nitro-1H-imidazol-4-yl)guanidine (CID 135742030) is 2-(5-nitro-1H-imidazol-4-yl)guanidine.
What is the SMILES notation for 2-(5-nitro-1H-imidazol-4-yl)guanidine?
The canonical SMILES for 2-(5-nitro-1H-imidazol-4-yl)guanidine is NC(N)=Nc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-(5-nitro-1H-imidazol-4-yl)guanidine?
The InChIKey is WQUZHUKQQZMTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N6O2/c5-4(6)9-2-3(10(11)12)8-1-7-2/h1H,(H,7,8)(H4,5,6,9).
What are the key properties of 2-(5-nitro-1H-imidazol-4-yl)guanidine?
2-(5-nitro-1H-imidazol-4-yl)guanidine has a molecular weight of 170.13 g/mol, XLogP of -0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-imidazol-4-yl)guanidine is sourced from PubChem (CID 135742030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).