3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid

C12H12N4O5 — CID 81439587

IUPAC3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1cnccc1C(=O)O
InChIInChI=1S/C12H12N4O5/c1-8-14-7-11(16(19)20)15(8)4-5-21-10-6-13-3-2-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyBNIWCYNVBGGLOA-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.27
Rot. Bonds6

About 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid

3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid (PubChem CID 81439587) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
PubChem CID81439587
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOc1cnccc1C(=O)O
InChIInChI=1S/C12H12N4O5/c1-8-14-7-11(16(19)20)15(8)4-5-21-10-6-13-3-2-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyBNIWCYNVBGGLOA-UHFFFAOYSA-N
XLogP1.27
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid (CID 81439587) is 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid is Cc1ncc([N+](=O)[O-])n1CCOc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid?
The InChIKey is BNIWCYNVBGGLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-8-14-7-11(16(19)20)15(8)4-5-21-10-6-13-3-2-9(10)12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid?
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 81439587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).