2-ethoxy-6-nitro-1H-benzimidazole

C9H9N3O3 — CID 3022144

IUPAC2-ethoxy-6-nitro-1H-benzimidazole
SMILESCCOc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H9N3O3/c1-2-15-9-10-7-4-3-6(12(13)14)5-8(7)11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXFBAZYJHPLKFLV-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.87
Rot. Bonds3

About 2-ethoxy-6-nitro-1H-benzimidazole

2-ethoxy-6-nitro-1H-benzimidazole (PubChem CID 3022144) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-ethoxy-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-ethoxy-6-nitro-1H-benzimidazole
PubChem CID3022144
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-ethoxy-6-nitro-1H-benzimidazole
SMILESCCOc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C9H9N3O3/c1-2-15-9-10-7-4-3-6(12(13)14)5-8(7)11-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyXFBAZYJHPLKFLV-UHFFFAOYSA-N
XLogP1.87
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-6-nitro-1H-benzimidazole?
The IUPAC name of 2-ethoxy-6-nitro-1H-benzimidazole (CID 3022144) is 2-ethoxy-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-ethoxy-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-ethoxy-6-nitro-1H-benzimidazole is CCOc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-ethoxy-6-nitro-1H-benzimidazole?
The InChIKey is XFBAZYJHPLKFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-2-15-9-10-7-4-3-6(12(13)14)5-8(7)11-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 2-ethoxy-6-nitro-1H-benzimidazole?
2-ethoxy-6-nitro-1H-benzimidazole has a molecular weight of 207.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-nitro-1H-benzimidazole is sourced from PubChem (CID 3022144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).