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

C14H14BrClN2O5 — CID 2922741

IUPAC1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid
SMILESClc1ccc(OCCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H12BrClN2O.C2H2O4/c13-11-8-10(14)2-3-12(11)17-7-1-5-16-6-4-15-9-16;3-1(4)2(5)6/h2-4,6,8-9H,1,5,7H2;(H,3,4)(H,5,6)
InChIKeyYTTZLBQAXSUSJA-UHFFFAOYSA-N
MW405.63 g/mol
LogP2.92
Rot. Bonds5

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

1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid (PubChem CID 2922741) has the molecular formula C14H14BrClN2O5 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid
PubChem CID2922741
Molecular FormulaC14H14BrClN2O5
Molecular Weight405.63 g/mol
Exact Mass403.98
IUPAC Name1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid
SMILESClc1ccc(OCCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H12BrClN2O.C2H2O4/c13-11-8-10(14)2-3-12(11)17-7-1-5-16-6-4-15-9-16;3-1(4)2(5)6/h2-4,6,8-9H,1,5,7H2;(H,3,4)(H,5,6)
InChIKeyYTTZLBQAXSUSJA-UHFFFAOYSA-N
XLogP2.92
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid?
The IUPAC name of 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid (CID 2922741) is 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid?
The canonical SMILES for 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid is Clc1ccc(OCCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid?
The InChIKey is YTTZLBQAXSUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O.C2H2O4/c13-11-8-10(14)2-3-12(11)17-7-1-5-16-6-4-15-9-16;3-1(4)2(5)6/h2-4,6,8-9H,1,5,7H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid?
1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid has a molecular weight of 405.63 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-chlorophenoxy)propyl]imidazole;oxalic acid is sourced from PubChem (CID 2922741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).