4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide

C9H7N3O2 — CID 2721946

IUPAC4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide
SMILESO=[N+]1C=CC(=C2C=CN([O-])C=C2)N=C1
InChIInChI=1S/C9H7N3O2/c13-11-4-1-8(2-5-11)9-3-6-12(14)7-10-9/h1-7H
InChIKeyFOAQQZZVDMLBBH-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.42
Rot. Bonds

About 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide

4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide (PubChem CID 2721946) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide.

Molecular Properties

Compound Name4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide
PubChem CID2721946
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide
SMILESO=[N+]1C=CC(=C2C=CN([O-])C=C2)N=C1
InChIInChI=1S/C9H7N3O2/c13-11-4-1-8(2-5-11)9-3-6-12(14)7-10-9/h1-7H
InChIKeyFOAQQZZVDMLBBH-UHFFFAOYSA-N
XLogP1.42
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide?
The IUPAC name of 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide (CID 2721946) is 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide.
What is the SMILES notation for 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide?
The canonical SMILES for 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide is O=[N+]1C=CC(=C2C=CN([O-])C=C2)N=C1.
What is the InChIKey of 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide?
The InChIKey is FOAQQZZVDMLBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-11-4-1-8(2-5-11)9-3-6-12(14)7-10-9/h1-7H.
What are the key properties of 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide?
4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide has a molecular weight of 189.17 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxido-4-pyridinylidene)pyrimidin-1-ium 1-oxide is sourced from PubChem (CID 2721946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).