4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide

C13H17Cl2N3O2 — CID 153397947

IUPAC4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide
SMILESCCn1cc(NC(=O)C2CC(Cl)C(Cl)N2C)ccc1=O
InChIInChI=1S/C13H17Cl2N3O2/c1-3-18-7-8(4-5-11(18)19)16-13(20)10-6-9(14)12(15)17(10)2/h4-5,7,9-10,12H,3,6H2,1-2H3,(H,16,20)
InChIKeyGWAXUHKPQYTCOK-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.68
Rot. Bonds3

About 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide

4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide (PubChem CID 153397947) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide
PubChem CID153397947
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Name4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide
SMILESCCn1cc(NC(=O)C2CC(Cl)C(Cl)N2C)ccc1=O
InChIInChI=1S/C13H17Cl2N3O2/c1-3-18-7-8(4-5-11(18)19)16-13(20)10-6-9(14)12(15)17(10)2/h4-5,7,9-10,12H,3,6H2,1-2H3,(H,16,20)
InChIKeyGWAXUHKPQYTCOK-UHFFFAOYSA-N
XLogP1.68
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide (CID 153397947) is 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide is CCn1cc(NC(=O)C2CC(Cl)C(Cl)N2C)ccc1=O.
What is the InChIKey of 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide?
The InChIKey is GWAXUHKPQYTCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-3-18-7-8(4-5-11(18)19)16-13(20)10-6-9(14)12(15)17(10)2/h4-5,7,9-10,12H,3,6H2,1-2H3,(H,16,20).
What are the key properties of 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide?
4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide has a molecular weight of 318.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153397947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).