5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide

C13H16Cl2N3O3+ — CID 153398256

IUPAC5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CCC(Cl)C(Cl)[N+]2=O)ccc1=O
InChIInChI=1S/C13H15Cl2N3O3/c1-2-17-7-8(3-6-11(17)19)16-13(20)10-5-4-9(14)12(15)18(10)21/h3,6-7,9-10,12H,2,4-5H2,1H3/p+1
InChIKeyALVKXLCHTWFMCE-UHFFFAOYSA-O
MW333.20 g/mol
LogP1.92
Rot. Bonds3

About 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide

5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide (PubChem CID 153398256) has the molecular formula C13H16Cl2N3O3+ and a molecular weight of 333.20 g/mol. Its IUPAC name is 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide
PubChem CID153398256
Molecular FormulaC13H16Cl2N3O3+
Molecular Weight333.20 g/mol
Exact Mass332.06
IUPAC Name5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide
SMILESCCn1cc(NC(=O)C2CCC(Cl)C(Cl)[N+]2=O)ccc1=O
InChIInChI=1S/C13H15Cl2N3O3/c1-2-17-7-8(3-6-11(17)19)16-13(20)10-5-4-9(14)12(15)18(10)21/h3,6-7,9-10,12H,2,4-5H2,1H3/p+1
InChIKeyALVKXLCHTWFMCE-UHFFFAOYSA-O
XLogP1.92
TPSA71.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide?
The IUPAC name of 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide (CID 153398256) is 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide?
The canonical SMILES for 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide is CCn1cc(NC(=O)C2CCC(Cl)C(Cl)[N+]2=O)ccc1=O.
What is the InChIKey of 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide?
The InChIKey is ALVKXLCHTWFMCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-2-17-7-8(3-6-11(17)19)16-13(20)10-5-4-9(14)12(15)18(10)21/h3,6-7,9-10,12H,2,4-5H2,1H3/p+1.
What are the key properties of 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide?
5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide has a molecular weight of 333.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-oxopiperidin-1-ium-2-carboxamide is sourced from PubChem (CID 153398256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).