N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline

C11H12N4O2 — CID 10421444

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14)
InChIKeyQBNJQLAERVRTDF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.97
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline

N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 10421444) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
PubChem CID10421444
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14)
InChIKeyQBNJQLAERVRTDF-UHFFFAOYSA-N
XLogP1.97
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
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 N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline (CID 10421444) is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCCc2cnc[nH]2)cc1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is QBNJQLAERVRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-15(17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline?
N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 10421444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).