1-oxidopiperidin-1-ium-4-carbaldehyde

C6H11NO2 — CID 163493787

IUPAC1-oxidopiperidin-1-ium-4-carbaldehyde
SMILESO=CC1CC[NH+]([O-])CC1
InChIInChI=1S/C6H11NO2/c8-5-6-1-3-7(9)4-2-6/h5-7H,1-4H2
InChIKeyCOXGAUNLZIZDQH-UHFFFAOYSA-N
MW129.16 g/mol
LogP-1.02
Rot. Bonds1

About 1-oxidopiperidin-1-ium-4-carbaldehyde

1-oxidopiperidin-1-ium-4-carbaldehyde (PubChem CID 163493787) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-oxidopiperidin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Name1-oxidopiperidin-1-ium-4-carbaldehyde
PubChem CID163493787
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-oxidopiperidin-1-ium-4-carbaldehyde
SMILESO=CC1CC[NH+]([O-])CC1
InChIInChI=1S/C6H11NO2/c8-5-6-1-3-7(9)4-2-6/h5-7H,1-4H2
InChIKeyCOXGAUNLZIZDQH-UHFFFAOYSA-N
XLogP-1.02
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxidopiperidin-1-ium-4-carbaldehyde?
The IUPAC name of 1-oxidopiperidin-1-ium-4-carbaldehyde (CID 163493787) is 1-oxidopiperidin-1-ium-4-carbaldehyde.
What is the SMILES notation for 1-oxidopiperidin-1-ium-4-carbaldehyde?
The canonical SMILES for 1-oxidopiperidin-1-ium-4-carbaldehyde is O=CC1CC[NH+]([O-])CC1.
What is the InChIKey of 1-oxidopiperidin-1-ium-4-carbaldehyde?
The InChIKey is COXGAUNLZIZDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-5-6-1-3-7(9)4-2-6/h5-7H,1-4H2.
What are the key properties of 1-oxidopiperidin-1-ium-4-carbaldehyde?
1-oxidopiperidin-1-ium-4-carbaldehyde has a molecular weight of 129.16 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopiperidin-1-ium-4-carbaldehyde is sourced from PubChem (CID 163493787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).