3,5-dinitro-1H-pyridin-4-one

C5H3N3O5 — CID 603733

IUPAC3,5-dinitro-1H-pyridin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)
InChIKeyPUHTYORYOUQZEB-UHFFFAOYSA-N
MW185.10 g/mol
LogP0.19
Rot. Bonds2

About 3,5-dinitro-1H-pyridin-4-one

3,5-dinitro-1H-pyridin-4-one (PubChem CID 603733) has the molecular formula C5H3N3O5 and a molecular weight of 185.10 g/mol. Its IUPAC name is 3,5-dinitro-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dinitro-1H-pyridin-4-one
PubChem CID603733
Molecular FormulaC5H3N3O5
Molecular Weight185.10 g/mol
Exact Mass185.01
IUPAC Name3,5-dinitro-1H-pyridin-4-one
SMILESO=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)
InChIKeyPUHTYORYOUQZEB-UHFFFAOYSA-N
XLogP0.19
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-dinitro-1H-pyridin-4-one?
The IUPAC name of 3,5-dinitro-1H-pyridin-4-one (CID 603733) is 3,5-dinitro-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dinitro-1H-pyridin-4-one?
The canonical SMILES for 3,5-dinitro-1H-pyridin-4-one is O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dinitro-1H-pyridin-4-one?
The InChIKey is PUHTYORYOUQZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9).
What are the key properties of 3,5-dinitro-1H-pyridin-4-one?
3,5-dinitro-1H-pyridin-4-one has a molecular weight of 185.10 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1H-pyridin-4-one is sourced from PubChem (CID 603733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).