3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid

C13H11Br2N3O5 — CID 44516892

IUPAC3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H11Br2N3O5/c1-7-16-6-11(18(21)22)17(7)2-3-23-12-9(13(19)20)4-8(14)5-10(12)15/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyUQFKIUCXAOKWSZ-UHFFFAOYSA-N
MW449.06 g/mol
LogP3.40
Rot. Bonds6

About 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid

3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid (PubChem CID 44516892) has the molecular formula C13H11Br2N3O5 and a molecular weight of 449.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid
PubChem CID44516892
Molecular FormulaC13H11Br2N3O5
Molecular Weight449.06 g/mol
Exact Mass446.91
IUPAC Name3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H11Br2N3O5/c1-7-16-6-11(18(21)22)17(7)2-3-23-12-9(13(19)20)4-8(14)5-10(12)15/h4-6H,2-3H2,1H3,(H,19,20)
InChIKeyUQFKIUCXAOKWSZ-UHFFFAOYSA-N
XLogP3.40
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.06
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid (CID 44516892) is 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid is Cc1ncc([N+](=O)[O-])n1CCOc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid?
The InChIKey is UQFKIUCXAOKWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N3O5/c1-7-16-6-11(18(21)22)17(7)2-3-23-12-9(13(19)20)4-8(14)5-10(12)15/h4-6H,2-3H2,1H3,(H,19,20).
What are the key properties of 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid?
3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid has a molecular weight of 449.06 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 44516892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).