3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid

C8H5N5O4 — CID 80517400

IUPAC3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1-n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N5O4/c14-8(15)5-1-2-10-11-7(5)12-3-6(9-4-12)13(16)17/h1-4H,(H,14,15)
InChIKeyDIEKSCTVYQBINK-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.27
Rot. Bonds3

About 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid

3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid (PubChem CID 80517400) has the molecular formula C8H5N5O4 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid
PubChem CID80517400
Molecular FormulaC8H5N5O4
Molecular Weight235.16 g/mol
Exact Mass235.03
IUPAC Name3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1-n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N5O4/c14-8(15)5-1-2-10-11-7(5)12-3-6(9-4-12)13(16)17/h1-4H,(H,14,15)
InChIKeyDIEKSCTVYQBINK-UHFFFAOYSA-N
XLogP0.27
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.27
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-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid (CID 80517400) is 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1-n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid?
The InChIKey is DIEKSCTVYQBINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O4/c14-8(15)5-1-2-10-11-7(5)12-3-6(9-4-12)13(16)17/h1-4H,(H,14,15).
What are the key properties of 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid?
3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroimidazol-1-yl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).