4-oxopiperidin-1-ium-1-carboximidamide

C6H12N3O+ — CID 173337106

IUPAC4-oxopiperidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CCC(=O)CC1
InChIInChI=1S/C6H11N3O/c7-6(8)9-3-1-5(10)2-4-9/h1-4H2,(H3,7,8)/p+1
InChIKeyNECYGEQQRKTZIF-UHFFFAOYSA-O
MW142.18 g/mol
LogP-1.87
Rot. Bonds

About 4-oxopiperidin-1-ium-1-carboximidamide

4-oxopiperidin-1-ium-1-carboximidamide (PubChem CID 173337106) has the molecular formula C6H12N3O+ and a molecular weight of 142.18 g/mol. Its IUPAC name is 4-oxopiperidin-1-ium-1-carboximidamide.

Molecular Properties

Compound Name4-oxopiperidin-1-ium-1-carboximidamide
PubChem CID173337106
Molecular FormulaC6H12N3O+
Molecular Weight142.18 g/mol
Exact Mass142.10
IUPAC Name4-oxopiperidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CCC(=O)CC1
InChIInChI=1S/C6H11N3O/c7-6(8)9-3-1-5(10)2-4-9/h1-4H2,(H3,7,8)/p+1
InChIKeyNECYGEQQRKTZIF-UHFFFAOYSA-O
XLogP-1.87
TPSA71.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxopiperidin-1-ium-1-carboximidamide?
The IUPAC name of 4-oxopiperidin-1-ium-1-carboximidamide (CID 173337106) is 4-oxopiperidin-1-ium-1-carboximidamide.
What is the SMILES notation for 4-oxopiperidin-1-ium-1-carboximidamide?
The canonical SMILES for 4-oxopiperidin-1-ium-1-carboximidamide is [H]/N=C(\N)[NH+]1CCC(=O)CC1.
What is the InChIKey of 4-oxopiperidin-1-ium-1-carboximidamide?
The InChIKey is NECYGEQQRKTZIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3O/c7-6(8)9-3-1-5(10)2-4-9/h1-4H2,(H3,7,8)/p+1.
What are the key properties of 4-oxopiperidin-1-ium-1-carboximidamide?
4-oxopiperidin-1-ium-1-carboximidamide has a molecular weight of 142.18 g/mol, XLogP of -1.87, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopiperidin-1-ium-1-carboximidamide is sourced from PubChem (CID 173337106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).