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

C13H13BrN2O5 — CID 2922672

IUPAC1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid
SMILESBrc1cccc(OCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H11BrN2O.C2H2O4/c12-10-2-1-3-11(8-10)15-7-6-14-5-4-13-9-14;3-1(4)2(5)6/h1-5,8-9H,6-7H2;(H,3,4)(H,5,6)
InChIKeyPPPYJJPJHKDCEN-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.88
Rot. Bonds4

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

1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2922672) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid
PubChem CID2922672
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid
SMILESBrc1cccc(OCCn2ccnc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H11BrN2O.C2H2O4/c12-10-2-1-3-11(8-10)15-7-6-14-5-4-13-9-14;3-1(4)2(5)6/h1-5,8-9H,6-7H2;(H,3,4)(H,5,6)
InChIKeyPPPYJJPJHKDCEN-UHFFFAOYSA-N
XLogP1.88
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.88
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-(3-bromophenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid (CID 2922672) is 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid is Brc1cccc(OCCn2ccnc2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is PPPYJJPJHKDCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O.C2H2O4/c12-10-2-1-3-11(8-10)15-7-6-14-5-4-13-9-14;3-1(4)2(5)6/h1-5,8-9H,6-7H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid?
1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 357.16 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2922672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).