1-[3-(3-chlorophenoxy)propyl]imidazole

C12H13ClN2O — CID 2843569

IUPAC1-[3-(3-chlorophenoxy)propyl]imidazole
SMILESClc1cccc(OCCCn2ccnc2)c1
InChIInChI=1S/C12H13ClN2O/c13-11-3-1-4-12(9-11)16-8-2-6-15-7-5-14-10-15/h1,3-5,7,9-10H,2,6,8H2
InChIKeyZVTITKMMAYNKFE-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.01
Rot. Bonds5

About 1-[3-(3-chlorophenoxy)propyl]imidazole

1-[3-(3-chlorophenoxy)propyl]imidazole (PubChem CID 2843569) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[3-(3-chlorophenoxy)propyl]imidazole.

Molecular Properties

Compound Name1-[3-(3-chlorophenoxy)propyl]imidazole
PubChem CID2843569
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-[3-(3-chlorophenoxy)propyl]imidazole
SMILESClc1cccc(OCCCn2ccnc2)c1
InChIInChI=1S/C12H13ClN2O/c13-11-3-1-4-12(9-11)16-8-2-6-15-7-5-14-10-15/h1,3-5,7,9-10H,2,6,8H2
InChIKeyZVTITKMMAYNKFE-UHFFFAOYSA-N
XLogP3.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenoxy)propyl]imidazole?
The IUPAC name of 1-[3-(3-chlorophenoxy)propyl]imidazole (CID 2843569) is 1-[3-(3-chlorophenoxy)propyl]imidazole.
What is the SMILES notation for 1-[3-(3-chlorophenoxy)propyl]imidazole?
The canonical SMILES for 1-[3-(3-chlorophenoxy)propyl]imidazole is Clc1cccc(OCCCn2ccnc2)c1.
What is the InChIKey of 1-[3-(3-chlorophenoxy)propyl]imidazole?
The InChIKey is ZVTITKMMAYNKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-3-1-4-12(9-11)16-8-2-6-15-7-5-14-10-15/h1,3-5,7,9-10H,2,6,8H2.
What are the key properties of 1-[3-(3-chlorophenoxy)propyl]imidazole?
1-[3-(3-chlorophenoxy)propyl]imidazole has a molecular weight of 236.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenoxy)propyl]imidazole is sourced from PubChem (CID 2843569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).