1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid

C15H17BrN2O6 — CID 2923628

IUPAC1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid
SMILESBrc1cccc(OCCOCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H15BrN2O2.C2H2O4/c14-12-2-1-3-13(10-12)18-9-8-17-7-6-16-5-4-15-11-16;3-1(4)2(5)6/h1-5,10-11H,6-9H2;(H,3,4)(H,5,6)
InChIKeyVJQUGJNNSJZYNL-UHFFFAOYSA-N
MW401.21 g/mol
LogP1.90
Rot. Bonds7

About 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid

1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid (PubChem CID 2923628) has the molecular formula C15H17BrN2O6 and a molecular weight of 401.21 g/mol. Its IUPAC name is 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid
PubChem CID2923628
Molecular FormulaC15H17BrN2O6
Molecular Weight401.21 g/mol
Exact Mass400.03
IUPAC Name1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid
SMILESBrc1cccc(OCCOCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H15BrN2O2.C2H2O4/c14-12-2-1-3-13(10-12)18-9-8-17-7-6-16-5-4-15-11-16;3-1(4)2(5)6/h1-5,10-11H,6-9H2;(H,3,4)(H,5,6)
InChIKeyVJQUGJNNSJZYNL-UHFFFAOYSA-N
XLogP1.90
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid (CID 2923628) is 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid is Brc1cccc(OCCOCCn2ccnc2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
The InChIKey is VJQUGJNNSJZYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2.C2H2O4/c14-12-2-1-3-13(10-12)18-9-8-17-7-6-16-5-4-15-11-16;3-1(4)2(5)6/h1-5,10-11H,6-9H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid?
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid has a molecular weight of 401.21 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2923628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).