1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole

C13H14BrN3O3 — CID 164627697

IUPAC1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O3/c1-10-15-8-13(17(18)19)16(10)6-7-20-9-11-2-4-12(14)5-3-11/h2-5,8H,6-7,9H2,1H3
InChIKeyRWSFGKKNXBSXNE-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.08
Rot. Bonds6

About 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole

1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole (PubChem CID 164627697) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
PubChem CID164627697
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCOCc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O3/c1-10-15-8-13(17(18)19)16(10)6-7-20-9-11-2-4-12(14)5-3-11/h2-5,8H,6-7,9H2,1H3
InChIKeyRWSFGKKNXBSXNE-UHFFFAOYSA-N
XLogP3.08
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole 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

1-(2-(Diphenylmethoxy)ethyl)-2-methyl-5-nitroimidazole
CID 476882
1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476886
2-Methyl-5-nitro-1-[2-[o-tolyl(phenyl)methoxy]ethyl]imidazole
CID 492012
1-{2-[alpha-(2-Fluorophenyl)phenylmethoxy]ethyl}-2-methyl-5-nitroimidazole
CID 492013
2-Methyl-1-[2-[m-tolyl(phenyl)methoxy]ethyl]-5-nitro-imidazole
CID 492015
1-[2-[(3-Fluorophenyl)-phenyl-methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 492016
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
CID 56676984
1-[(4-bromobenzyl)oxy]-1H-imidazole
CID 1491058
2-[(E)-2-(4-bromophenyl)ethenyl]-1-methyl-5-nitroimidazole
CID 44186491
1-(4-Bromophenyl)-2-(1-methyl-5-nitroimidazol-2-yl)ethane-1,2-diol
CID 44186540
[2-Acetyloxy-1-(4-bromophenyl)-2-(1-methyl-5-nitroimidazol-2-yl)ethyl] acetate
CID 44186541
(7R)-7-[2-[(4-bromophenyl)methoxy]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 122187611

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The IUPAC name of 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole (CID 164627697) is 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
The InChIKey is RWSFGKKNXBSXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-10-15-8-13(17(18)19)16(10)6-7-20-9-11-2-4-12(14)5-3-11/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole?
1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole has a molecular weight of 340.18 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methoxy]ethyl]-2-methyl-5-nitroimidazole is sourced from PubChem (CID 164627697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).