1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid

C14H14BrClN2O5 — CID 2924288

IUPAC1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(Cl)c(OCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H12BrClN2O.C2H2O4/c1-9-6-10(13)12(11(14)7-9)17-5-4-16-3-2-15-8-16;3-1(4)2(5)6/h2-3,6-8H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyIBLLAYXVWLBUMY-UHFFFAOYSA-N
MW405.63 g/mol
LogP2.84
Rot. Bonds4

About 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid

1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2924288) has the molecular formula C14H14BrClN2O5 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid
PubChem CID2924288
Molecular FormulaC14H14BrClN2O5
Molecular Weight405.63 g/mol
Exact Mass403.98
IUPAC Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid
SMILESCc1cc(Cl)c(OCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H12BrClN2O.C2H2O4/c1-9-6-10(13)12(11(14)7-9)17-5-4-16-3-2-15-8-16;3-1(4)2(5)6/h2-3,6-8H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyIBLLAYXVWLBUMY-UHFFFAOYSA-N
XLogP2.84
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 52.84
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

CID 2922660
CID 2922660
CID 2922741
CID 2922741
CID 2923075
CID 2923075
CID 2851153
CID 2851153
CID 803867
CID 803867
CID 2923577
CID 2923577
CID 2923251
CID 2923251
CID 3527053
CID 3527053
CID 2923200
CID 2923200
CID 2923471
CID 2923471
CID 2923525
CID 2923525
CID 2994888
CID 2994888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid (CID 2924288) is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid is Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is IBLLAYXVWLBUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O.C2H2O4/c1-9-6-10(13)12(11(14)7-9)17-5-4-16-3-2-15-8-16;3-1(4)2(5)6/h2-3,6-8H,4-5H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid?
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 405.63 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2924288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).