1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one

C8H6N2O2 — CID 87923110

IUPAC1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one
SMILESO=c1ccn2ccccc2[n+]1[O-]
InChIInChI=1S/C8H6N2O2/c11-8-4-6-9-5-2-1-3-7(9)10(8)12/h1-6H
InChIKeyNOKJXPACRSKCGL-UHFFFAOYSA-N
MW162.15 g/mol
LogP-0.07
Rot. Bonds

About 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one

1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one (PubChem CID 87923110) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one.

Molecular Properties

Compound Name1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one
PubChem CID87923110
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one
SMILESO=c1ccn2ccccc2[n+]1[O-]
InChIInChI=1S/C8H6N2O2/c11-8-4-6-9-5-2-1-3-7(9)10(8)12/h1-6H
InChIKeyNOKJXPACRSKCGL-UHFFFAOYSA-N
XLogP-0.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one?
The IUPAC name of 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one (CID 87923110) is 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one.
What is the SMILES notation for 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one?
The canonical SMILES for 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one is O=c1ccn2ccccc2[n+]1[O-].
What is the InChIKey of 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one?
The InChIKey is NOKJXPACRSKCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-8-4-6-9-5-2-1-3-7(9)10(8)12/h1-6H.
What are the key properties of 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one?
1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one has a molecular weight of 162.15 g/mol, XLogP of -0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyrido[1,2-a]pyrimidin-1-ium-2-one is sourced from PubChem (CID 87923110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).