ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate

C12H11BrN2O2 — CID 95498236

IUPACethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-10(14-7-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyKSHQTYYWCIINBC-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.02
Rot. Bonds3

About ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate

ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate (PubChem CID 95498236) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
PubChem CID95498236
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Nameethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-10(14-7-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyKSHQTYYWCIINBC-UHFFFAOYSA-N
XLogP3.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate (CID 95498236) is ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate?
The InChIKey is KSHQTYYWCIINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-17-12(16)11-10(14-7-15-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate?
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 95498236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).