2-(2-ethylimidazol-1-yl)-5-nitroaniline

C11H12N4O2 — CID 55080396

IUPAC2-(2-ethylimidazol-1-yl)-5-nitroaniline
SMILESCCc1nccn1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O2/c1-2-11-13-5-6-14(11)10-4-3-8(15(16)17)7-9(10)12/h3-7H,2,12H2,1H3
InChIKeySSQXLCLYKQJVAI-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.93
Rot. Bonds3

About 2-(2-ethylimidazol-1-yl)-5-nitroaniline

2-(2-ethylimidazol-1-yl)-5-nitroaniline (PubChem CID 55080396) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(2-ethylimidazol-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(2-ethylimidazol-1-yl)-5-nitroaniline
PubChem CID55080396
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2-(2-ethylimidazol-1-yl)-5-nitroaniline
SMILESCCc1nccn1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O2/c1-2-11-13-5-6-14(11)10-4-3-8(15(16)17)7-9(10)12/h3-7H,2,12H2,1H3
InChIKeySSQXLCLYKQJVAI-UHFFFAOYSA-N
XLogP1.93
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-ethylimidazol-1-yl)-5-nitroaniline?
The IUPAC name of 2-(2-ethylimidazol-1-yl)-5-nitroaniline (CID 55080396) is 2-(2-ethylimidazol-1-yl)-5-nitroaniline.
What is the SMILES notation for 2-(2-ethylimidazol-1-yl)-5-nitroaniline?
The canonical SMILES for 2-(2-ethylimidazol-1-yl)-5-nitroaniline is CCc1nccn1-c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(2-ethylimidazol-1-yl)-5-nitroaniline?
The InChIKey is SSQXLCLYKQJVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-11-13-5-6-14(11)10-4-3-8(15(16)17)7-9(10)12/h3-7H,2,12H2,1H3.
What are the key properties of 2-(2-ethylimidazol-1-yl)-5-nitroaniline?
2-(2-ethylimidazol-1-yl)-5-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylimidazol-1-yl)-5-nitroaniline is sourced from PubChem (CID 55080396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).