5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one

C9H6N4O4 — CID 22537481

IUPAC5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O4/c14-8-7(13(15)16)9(12-5-11-8)17-6-2-1-3-10-4-6/h1-5H,(H,11,12,14)
InChIKeyDGAASBYROFFIIJ-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.87
Rot. Bonds3

About 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one

5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one (PubChem CID 22537481) has the molecular formula C9H6N4O4 and a molecular weight of 234.17 g/mol. Its IUPAC name is 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one
PubChem CID22537481
Molecular FormulaC9H6N4O4
Molecular Weight234.17 g/mol
Exact Mass234.04
IUPAC Name5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Oc2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O4/c14-8-7(13(15)16)9(12-5-11-8)17-6-2-1-3-10-4-6/h1-5H,(H,11,12,14)
InChIKeyDGAASBYROFFIIJ-UHFFFAOYSA-N
XLogP0.87
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one (CID 22537481) is 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one is O=c1[nH]cnc(Oc2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one?
The InChIKey is DGAASBYROFFIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O4/c14-8-7(13(15)16)9(12-5-11-8)17-6-2-1-3-10-4-6/h1-5H,(H,11,12,14).
What are the key properties of 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one?
5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one has a molecular weight of 234.17 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-pyridin-3-yloxy-1H-pyrimidin-6-one is sourced from PubChem (CID 22537481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).