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

C17H15BrN2O5 — CID 2966083

IUPAC1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
SMILESBrc1cccc(OCCn2cnc3ccccc32)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H13BrN2O.C2H2O4/c16-12-4-3-5-13(10-12)19-9-8-18-11-17-14-6-1-2-7-15(14)18;3-1(4)2(5)6/h1-7,10-11H,8-9H2;(H,3,4)(H,5,6)
InChIKeyPDDBWXHQMTYMGR-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.03
Rot. Bonds4

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

1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid (PubChem CID 2966083) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
PubChem CID2966083
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Name1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid
SMILESBrc1cccc(OCCn2cnc3ccccc32)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H13BrN2O.C2H2O4/c16-12-4-3-5-13(10-12)19-9-8-18-11-17-14-6-1-2-7-15(14)18;3-1(4)2(5)6/h1-7,10-11H,8-9H2;(H,3,4)(H,5,6)
InChIKeyPDDBWXHQMTYMGR-UHFFFAOYSA-N
XLogP3.03
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[3-(3-phenoxyphenoxy)propyl]benzimidazole
CID 2965935
1-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]benzimidazole;oxalic acid
CID 2965818
1-[3-[2-(benzimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62446862
1-[2-(4-bromo-2-chlorophenoxy)ethyl]benzimidazole
CID 1262324
1-[3-(3-methylphenoxy)propyl]benzimidazole
CID 2150317
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[[3-[2-(benzimidazol-1-yl)ethoxy]phenyl]methyl]-2-methylbenzimidazole
CID 90039514
1-[2-(4-chlorophenoxy)ethyl]benzimidazole
CID 803004
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]benzimidazole
CID 934444
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
CID 107344238
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid (CID 2966083) is 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid is Brc1cccc(OCCn2cnc3ccccc32)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid?
The InChIKey is PDDBWXHQMTYMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O.C2H2O4/c16-12-4-3-5-13(10-12)19-9-8-18-11-17-14-6-1-2-7-15(14)18;3-1(4)2(5)6/h1-7,10-11H,8-9H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid?
1-[2-(3-bromophenoxy)ethyl]benzimidazole;oxalic acid has a molecular weight of 407.22 g/mol, XLogP of 3.03, 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]benzimidazole;oxalic acid is sourced from PubChem (CID 2966083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).