1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole

C12H12BrClN2O — CID 2922808

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole
SMILESClc1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H12BrClN2O/c13-10-2-3-12(11(14)8-10)17-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2
InChIKeyAHRIUVXVJYPBNU-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.77
Rot. Bonds5

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole

1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole (PubChem CID 2922808) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole
PubChem CID2922808
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole
SMILESClc1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H12BrClN2O/c13-10-2-3-12(11(14)8-10)17-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2
InChIKeyAHRIUVXVJYPBNU-UHFFFAOYSA-N
XLogP3.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.77
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-(4-bromo-2-chlorophenoxy)propyl]imidazole?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole (CID 2922808) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole is Clc1cc(Br)ccc1OCCCn1ccnc1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole?
The InChIKey is AHRIUVXVJYPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c13-10-2-3-12(11(14)8-10)17-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2.
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole?
1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole has a molecular weight of 315.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]imidazole is sourced from PubChem (CID 2922808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).