1-(3-nitrophenyl)imidazole

C9H7N3O2 — CID 817976

IUPAC1-(3-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1cccc(-n2ccnc2)c1
InChIInChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H
InChIKeyNUIYHMRBFZOEES-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.78
Rot. Bonds2

About 1-(3-nitrophenyl)imidazole

1-(3-nitrophenyl)imidazole (PubChem CID 817976) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-(3-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-(3-nitrophenyl)imidazole
PubChem CID817976
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name1-(3-nitrophenyl)imidazole
SMILESO=[N+]([O-])c1cccc(-n2ccnc2)c1
InChIInChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H
InChIKeyNUIYHMRBFZOEES-UHFFFAOYSA-N
XLogP1.78
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
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 1-(3-nitrophenyl)imidazole?
The IUPAC name of 1-(3-nitrophenyl)imidazole (CID 817976) is 1-(3-nitrophenyl)imidazole.
What is the SMILES notation for 1-(3-nitrophenyl)imidazole?
The canonical SMILES for 1-(3-nitrophenyl)imidazole is O=[N+]([O-])c1cccc(-n2ccnc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)imidazole?
The InChIKey is NUIYHMRBFZOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H.
What are the key properties of 1-(3-nitrophenyl)imidazole?
1-(3-nitrophenyl)imidazole has a molecular weight of 189.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)imidazole is sourced from PubChem (CID 817976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).