2-(6-nitro-1H-benzimidazol-2-yl)guanidine

C8H8N6O2 — CID 3246448

IUPAC2-(6-nitro-1H-benzimidazol-2-yl)guanidine
SMILESNC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H8N6O2/c9-7(10)13-8-11-5-2-1-4(14(15)16)3-6(5)12-8/h1-3H,(H5,9,10,11,12,13)
InChIKeyNAGIDXZSUSERRK-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.38
Rot. Bonds2

About 2-(6-nitro-1H-benzimidazol-2-yl)guanidine

2-(6-nitro-1H-benzimidazol-2-yl)guanidine (PubChem CID 3246448) has the molecular formula C8H8N6O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-(6-nitro-1H-benzimidazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(6-nitro-1H-benzimidazol-2-yl)guanidine
PubChem CID3246448
Molecular FormulaC8H8N6O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name2-(6-nitro-1H-benzimidazol-2-yl)guanidine
SMILESNC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C8H8N6O2/c9-7(10)13-8-11-5-2-1-4(14(15)16)3-6(5)12-8/h1-3H,(H5,9,10,11,12,13)
InChIKeyNAGIDXZSUSERRK-UHFFFAOYSA-N
XLogP0.38
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.38
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-(6-nitro-1H-benzimidazol-2-yl)guanidine?
The IUPAC name of 2-(6-nitro-1H-benzimidazol-2-yl)guanidine (CID 3246448) is 2-(6-nitro-1H-benzimidazol-2-yl)guanidine.
What is the SMILES notation for 2-(6-nitro-1H-benzimidazol-2-yl)guanidine?
The canonical SMILES for 2-(6-nitro-1H-benzimidazol-2-yl)guanidine is NC(N)=Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-(6-nitro-1H-benzimidazol-2-yl)guanidine?
The InChIKey is NAGIDXZSUSERRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2/c9-7(10)13-8-11-5-2-1-4(14(15)16)3-6(5)12-8/h1-3H,(H5,9,10,11,12,13).
What are the key properties of 2-(6-nitro-1H-benzimidazol-2-yl)guanidine?
2-(6-nitro-1H-benzimidazol-2-yl)guanidine has a molecular weight of 220.19 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-1H-benzimidazol-2-yl)guanidine is sourced from PubChem (CID 3246448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).