ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate

C13H12BrClN2O3 — CID 142795680

IUPACethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O3/c1-2-20-12(19)10-9(16-13(14)17-10)11(18)7-3-5-8(15)6-4-7/h3-6,11,18H,2H2,1H3,(H,16,17)
InChIKeyJBDNLNLKUKOLCE-UHFFFAOYSA-N
MW359.61 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate

ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate (PubChem CID 142795680) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate
PubChem CID142795680
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Nameethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)[nH]c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12BrClN2O3/c1-2-20-12(19)10-9(16-13(14)17-10)11(18)7-3-5-8(15)6-4-7/h3-6,11,18H,2H2,1H3,(H,16,17)
InChIKeyJBDNLNLKUKOLCE-UHFFFAOYSA-N
XLogP3.08
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-5-formyl-1H-imidazole-4-carboxylate
CID 89231558
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
ethyl 2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 123663096
ethyl 3-bromo-6-chloroimidazo[1,2-a]pyridine-2-carboxylate
CID 5260614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate (CID 142795680) is ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(Br)[nH]c1C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate?
The InChIKey is JBDNLNLKUKOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c1-2-20-12(19)10-9(16-13(14)17-10)11(18)7-3-5-8(15)6-4-7/h3-6,11,18H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate?
ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate has a molecular weight of 359.61 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-[(4-chlorophenyl)-hydroxymethyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 142795680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).