ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate

C13H15BrN2O2 — CID 90903955

IUPACethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1CN(C)C=C1c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-3-18-13(17)16-9-15(2)8-12(16)10-4-6-11(14)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyNZSMEZLBWMQCMK-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.11
Rot. Bonds2

About ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate

ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate (PubChem CID 90903955) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate
PubChem CID90903955
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nameethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1CN(C)C=C1c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-3-18-13(17)16-9-15(2)8-12(16)10-4-6-11(14)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyNZSMEZLBWMQCMK-UHFFFAOYSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Bromophenyl)-1,3-dihydro-2H-imidazol-2-one
CID 13149226
methyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102437817
1-[(4-Bromophenyl)methyl]-4-hydroxy-3-(2,2,2-trifluoroethyl)imidazol-2-one
CID 90690545
1-[(4-Bromophenyl)methyl]-3-(2,2-difluoroethyl)-4-hydroxyimidazol-2-one
CID 91501937
ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
CID 139239929
2,2,2-trifluoroethyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 65173693
1-[(4-Bromo-2-fluorophenyl)methyl]-3-propylimidazol-2-one
CID 80582140
1-[(4-Bromo-2-fluorophenyl)methyl]-3-methylimidazol-2-one
CID 80582159
1-[(4-Bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80582162
1-[(4-Bromo-2-fluorophenyl)methyl]-3-ethylimidazol-2-one
CID 80582237
Tert-butyl 3-[(2-bromo-5-fluorophenyl)methyl]-2-oxoimidazole-1-carboxylate
CID 102283243
3-(4-bromo-2,6-difluorobenzyl)oxazol-2(3H)-one
CID 171699733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate (CID 90903955) is ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate is CCOC(=O)N1CN(C)C=C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate?
The InChIKey is NZSMEZLBWMQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-18-13(17)16-9-15(2)8-12(16)10-4-6-11(14)7-5-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate?
ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-3-methyl-2H-imidazole-1-carboxylate is sourced from PubChem (CID 90903955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).