ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate

C16H18Br2N2O2 — CID 70416355

IUPACethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1-c1c(C)cccc1C(C)(Br)CBr
InChIInChI=1S/C16H18Br2N2O2/c1-4-22-15(21)13-8-19-10-20(13)14-11(2)6-5-7-12(14)16(3,18)9-17/h5-8,10H,4,9H2,1-3H3
InChIKeyLOFMDNHUSBLYCF-UHFFFAOYSA-N
MW430.14 g/mol
LogP4.36
Rot. Bonds5

About ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate

ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate (PubChem CID 70416355) has the molecular formula C16H18Br2N2O2 and a molecular weight of 430.14 g/mol. Its IUPAC name is ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate
PubChem CID70416355
Molecular FormulaC16H18Br2N2O2
Molecular Weight430.14 g/mol
Exact Mass427.97
IUPAC Nameethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1-c1c(C)cccc1C(C)(Br)CBr
InChIInChI=1S/C16H18Br2N2O2/c1-4-22-15(21)13-8-19-10-20(13)14-11(2)6-5-7-12(14)16(3,18)9-17/h5-8,10H,4,9H2,1-3H3
InChIKeyLOFMDNHUSBLYCF-UHFFFAOYSA-N
XLogP4.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Etomidate
CID 667484
Ethnor
CID 36339
Methyl 3-(1-phenylethyl)imidazole-4-carboxylate;hydrochloride
CID 118264
Metomidate
CID 21474
1H-Imidazole-5-carboxylic acid, 1-((1S)-1-phenylethyl)-, ethyl ester
CID 6338045
Propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate
CID 65591
Iodometomidate i-123, R-
CID 11660398
Methyl 1-(phenylmethyl)-1H-imidazole-5-carboxylate
CID 96879
1H-Imidazole-5-carboxylic acid, 1-((1R)-1-phenylethyl)-, 1-methylethyl ester
CID 12408743
[3H]azietomidate
CID 9971904
Metomidate, (R)-
CID 1129903
2-Fluoroethyl 1-[(1r)-1-phenylethyl]-1h-imidazole-5-carboxylate
CID 23725422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate (CID 70416355) is ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1-c1c(C)cccc1C(C)(Br)CBr.
What is the InChIKey of ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate?
The InChIKey is LOFMDNHUSBLYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O2/c1-4-22-15(21)13-8-19-10-20(13)14-11(2)6-5-7-12(14)16(3,18)9-17/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate?
ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate has a molecular weight of 430.14 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,2-dibromopropan-2-yl)-6-methylphenyl]imidazole-4-carboxylate is sourced from PubChem (CID 70416355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).