5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole

C15H18N4O2 — CID 57141976

IUPAC5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole
SMILESCC(c1ccccc1)(c1ncc([N+](=O)[O-])[nH]1)N1CCCC1
InChIInChI=1S/C15H18N4O2/c1-15(18-9-5-6-10-18,12-7-3-2-4-8-12)14-16-11-13(17-14)19(20)21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17)
InChIKeyHXBUQBSDPCUYOJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.68
Rot. Bonds4

About 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole

5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole (PubChem CID 57141976) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole.

Molecular Properties

Compound Name5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole
PubChem CID57141976
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole
SMILESCC(c1ccccc1)(c1ncc([N+](=O)[O-])[nH]1)N1CCCC1
InChIInChI=1S/C15H18N4O2/c1-15(18-9-5-6-10-18,12-7-3-2-4-8-12)14-16-11-13(17-14)19(20)21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17)
InChIKeyHXBUQBSDPCUYOJ-UHFFFAOYSA-N
XLogP2.68
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.68
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 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole?
The IUPAC name of 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole (CID 57141976) is 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole.
What is the SMILES notation for 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole?
The canonical SMILES for 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole is CC(c1ccccc1)(c1ncc([N+](=O)[O-])[nH]1)N1CCCC1.
What is the InChIKey of 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole?
The InChIKey is HXBUQBSDPCUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-15(18-9-5-6-10-18,12-7-3-2-4-8-12)14-16-11-13(17-14)19(20)21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,17).
What are the key properties of 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole?
5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole has a molecular weight of 286.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1-phenyl-1-pyrrolidin-1-ylethyl)-1H-imidazole is sourced from PubChem (CID 57141976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).