methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate

C13H13BrFN3O2 — CID 103545657

IUPACmethyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H13BrFN3O2/c1-3-10-17-11(13(19)20-2)12(16)18(10)7-4-5-8(14)9(15)6-7/h4-6H,3,16H2,1-2H3
InChIKeyNNQLIRKWSXELBW-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.71
Rot. Bonds3

About methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate

methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate (PubChem CID 103545657) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
PubChem CID103545657
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Namemethyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1ccc(Br)c(F)c1
InChIInChI=1S/C13H13BrFN3O2/c1-3-10-17-11(13(19)20-2)12(16)18(10)7-4-5-8(14)9(15)6-7/h4-6H,3,16H2,1-2H3
InChIKeyNNQLIRKWSXELBW-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate (CID 103545657) is methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1-c1ccc(Br)c(F)c1.
What is the InChIKey of methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The InChIKey is NNQLIRKWSXELBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-3-10-17-11(13(19)20-2)12(16)18(10)7-4-5-8(14)9(15)6-7/h4-6H,3,16H2,1-2H3.
What are the key properties of methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate?
methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate has a molecular weight of 342.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 103545657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).