6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole

C17H16N4O2 — CID 162666590

IUPAC6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(N4CCCC4)c3)[nH]c2c1
InChIInChI=1S/C17H16N4O2/c22-21(23)14-6-7-15-16(11-14)19-17(18-15)12-4-3-5-13(10-12)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2,(H,18,19)
InChIKeyALEDJGHKEVIUFF-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.74
Rot. Bonds3

About 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole

6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole (PubChem CID 162666590) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole
PubChem CID162666590
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3cccc(N4CCCC4)c3)[nH]c2c1
InChIInChI=1S/C17H16N4O2/c22-21(23)14-6-7-15-16(11-14)19-17(18-15)12-4-3-5-13(10-12)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2,(H,18,19)
InChIKeyALEDJGHKEVIUFF-UHFFFAOYSA-N
XLogP3.74
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.74
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 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The IUPAC name of 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole (CID 162666590) is 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(-c3cccc(N4CCCC4)c3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
The InChIKey is ALEDJGHKEVIUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-21(23)14-6-7-15-16(11-14)19-17(18-15)12-4-3-5-13(10-12)20-8-1-2-9-20/h3-7,10-11H,1-2,8-9H2,(H,18,19).
What are the key properties of 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole?
6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole has a molecular weight of 308.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(3-pyrrolidin-1-ylphenyl)-1H-benzimidazole is sourced from PubChem (CID 162666590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).