2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole

C9H9N3O2 — CID 720241

IUPAC2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(C2=NCCN2)c1
InChIInChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)
InChIKeyYSCJJOXSVFNSPY-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.94
Rot. Bonds2

About 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole

2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole (PubChem CID 720241) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole
PubChem CID720241
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(C2=NCCN2)c1
InChIInChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11)
InChIKeyYSCJJOXSVFNSPY-UHFFFAOYSA-N
XLogP0.94
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.94
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-(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole (CID 720241) is 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole is O=[N+]([O-])c1cccc(C2=NCCN2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is YSCJJOXSVFNSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-12(14)8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6H,4-5H2,(H,10,11).
What are the key properties of 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 191.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 720241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).