ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate

C13H10BrN3O2 — CID 114203807

IUPACethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Br)ccc2C#N)cn1
InChIInChI=1S/C13H10BrN3O2/c1-2-19-13(18)11-7-17(8-16-11)12-5-10(14)4-3-9(12)6-15/h3-5,7-8H,2H2,1H3
InChIKeyZPTMGPXLCUQCAO-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.68
Rot. Bonds3

About ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate

ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate (PubChem CID 114203807) has the molecular formula C13H10BrN3O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
PubChem CID114203807
Molecular FormulaC13H10BrN3O2
Molecular Weight320.15 g/mol
Exact Mass319.00
IUPAC Nameethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(Br)ccc2C#N)cn1
InChIInChI=1S/C13H10BrN3O2/c1-2-19-13(18)11-7-17(8-16-11)12-5-10(14)4-3-9(12)6-15/h3-5,7-8H,2H2,1H3
InChIKeyZPTMGPXLCUQCAO-UHFFFAOYSA-N
XLogP2.68
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-cyano-3-methylphenyl)imidazole-4-carboxylate
CID 114203796
ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
CID 84706834
1-(5-bromo-2-cyanophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 107800403
ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
CID 114203638
CID 88893252
CID 88893252
1-(5-bromo-2-cyanophenyl)pyrazole-3-carboxamide
CID 114902313
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 114902301

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate (CID 114203807) is ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(Br)ccc2C#N)cn1.
What is the InChIKey of ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate?
The InChIKey is ZPTMGPXLCUQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2/c1-2-19-13(18)11-7-17(8-16-11)12-5-10(14)4-3-9(12)6-15/h3-5,7-8H,2H2,1H3.
What are the key properties of ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate?
ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate has a molecular weight of 320.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-2-cyanophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 114203807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).