3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

C17H14Cl2N2O2 — CID 127029865

IUPAC3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(C(=O)c2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1=O
InChIInChI=1S/C17H14Cl2N2O2/c1-21-5-4-13(17(21)23)16(22)12-6-11(8-20-9-12)10-2-3-14(18)15(19)7-10/h2-3,6-9,13H,4-5H2,1H3
InChIKeyYMCQNJBDSASQQM-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.72
Rot. Bonds3

About 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one

3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 127029865) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID127029865
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(C(=O)c2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1=O
InChIInChI=1S/C17H14Cl2N2O2/c1-21-5-4-13(17(21)23)16(22)12-6-11(8-20-9-12)10-2-3-14(18)15(19)7-10/h2-3,6-9,13H,4-5H2,1H3
InChIKeyYMCQNJBDSASQQM-UHFFFAOYSA-N
XLogP3.72
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one (CID 127029865) is 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is CN1CCC(C(=O)c2cncc(-c3ccc(Cl)c(Cl)c3)c2)C1=O.
What is the InChIKey of 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is YMCQNJBDSASQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-21-5-4-13(17(21)23)16(22)12-6-11(8-20-9-12)10-2-3-14(18)15(19)7-10/h2-3,6-9,13H,4-5H2,1H3.
What are the key properties of 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one?
3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dichlorophenyl)pyridine-3-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 127029865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).