1-oxidopyridin-1-ium-3-carbaldehyde

C6H5NO2 — CID 6453122

IUPAC1-oxidopyridin-1-ium-3-carbaldehyde
SMILESO=Cc1ccc[n+]([O-])c1
InChIInChI=1S/C6H5NO2/c8-5-6-2-1-3-7(9)4-6/h1-5H
InChIKeyLNYJHQOHEHEMOO-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.13
Rot. Bonds1

About 1-oxidopyridin-1-ium-3-carbaldehyde

1-oxidopyridin-1-ium-3-carbaldehyde (PubChem CID 6453122) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 1-oxidopyridin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name1-oxidopyridin-1-ium-3-carbaldehyde
PubChem CID6453122
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name1-oxidopyridin-1-ium-3-carbaldehyde
SMILESO=Cc1ccc[n+]([O-])c1
InChIInChI=1S/C6H5NO2/c8-5-6-2-1-3-7(9)4-6/h1-5H
InChIKeyLNYJHQOHEHEMOO-UHFFFAOYSA-N
XLogP0.13
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxidopyridin-1-ium-3-carbaldehyde?
The IUPAC name of 1-oxidopyridin-1-ium-3-carbaldehyde (CID 6453122) is 1-oxidopyridin-1-ium-3-carbaldehyde.
What is the SMILES notation for 1-oxidopyridin-1-ium-3-carbaldehyde?
The canonical SMILES for 1-oxidopyridin-1-ium-3-carbaldehyde is O=Cc1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxidopyridin-1-ium-3-carbaldehyde?
The InChIKey is LNYJHQOHEHEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-6-2-1-3-7(9)4-6/h1-5H.
What are the key properties of 1-oxidopyridin-1-ium-3-carbaldehyde?
1-oxidopyridin-1-ium-3-carbaldehyde has a molecular weight of 123.11 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyridin-1-ium-3-carbaldehyde is sourced from PubChem (CID 6453122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).