5-[3-(3-nitrophenoxy)propyl]-1H-imidazole

C12H13N3O3 — CID 11402366

IUPAC5-[3-(3-nitrophenoxy)propyl]-1H-imidazole
SMILESO=[N+]([O-])c1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)
InChIKeyTYZSXOPUYXZPNQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.33
Rot. Bonds6

About 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole

5-[3-(3-nitrophenoxy)propyl]-1H-imidazole (PubChem CID 11402366) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-(3-nitrophenoxy)propyl]-1H-imidazole
PubChem CID11402366
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[3-(3-nitrophenoxy)propyl]-1H-imidazole
SMILESO=[N+]([O-])c1cccc(OCCCc2cnc[nH]2)c1
InChIInChI=1S/C12H13N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14)
InChIKeyTYZSXOPUYXZPNQ-UHFFFAOYSA-N
XLogP2.33
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole?
The IUPAC name of 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole (CID 11402366) is 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole?
The canonical SMILES for 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole is O=[N+]([O-])c1cccc(OCCCc2cnc[nH]2)c1.
What is the InChIKey of 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole?
The InChIKey is TYZSXOPUYXZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-15(17)11-4-1-5-12(7-11)18-6-2-3-10-8-13-9-14-10/h1,4-5,7-9H,2-3,6H2,(H,13,14).
What are the key properties of 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole?
5-[3-(3-nitrophenoxy)propyl]-1H-imidazole has a molecular weight of 247.25 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenoxy)propyl]-1H-imidazole is sourced from PubChem (CID 11402366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).