1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid

C14H15BrN2O5 — CID 2923577

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(Br)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C12H13BrN2O.C2H2O4/c1-10-8-11(13)2-3-12(10)16-7-6-15-5-4-14-9-15;3-1(4)2(5)6/h2-5,8-9H,6-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyMUHFAWGFOQBWHP-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.19
Rot. Bonds4

About 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid

1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2923577) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid
PubChem CID2923577
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(Br)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C12H13BrN2O.C2H2O4/c1-10-8-11(13)2-3-12(10)16-7-6-15-5-4-14-9-15;3-1(4)2(5)6/h2-5,8-9H,6-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyMUHFAWGFOQBWHP-UHFFFAOYSA-N
XLogP2.19
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid (CID 2923577) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid is Cc1cc(Br)ccc1OCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is MUHFAWGFOQBWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O.C2H2O4/c1-10-8-11(13)2-3-12(10)16-7-6-15-5-4-14-9-15;3-1(4)2(5)6/h2-5,8-9H,6-7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid?
1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 371.19 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2923577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).