1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

C12H13ClN2O2 — CID 79240099

IUPAC1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2cccc(Cl)n2)C(=O)C1C
InChIInChI=1S/C12H13ClN2O2/c1-7-8(2)12(17)15(11(7)16)6-9-4-3-5-10(13)14-9/h3-5,7-8H,6H2,1-2H3
InChIKeyBOVZJZJUMKYOFE-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.88
Rot. Bonds2

About 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79240099) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79240099
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2cccc(Cl)n2)C(=O)C1C
InChIInChI=1S/C12H13ClN2O2/c1-7-8(2)12(17)15(11(7)16)6-9-4-3-5-10(13)14-9/h3-5,7-8H,6H2,1-2H3
InChIKeyBOVZJZJUMKYOFE-UHFFFAOYSA-N
XLogP1.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79240099) is 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(Cc2cccc(Cl)n2)C(=O)C1C.
What is the InChIKey of 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is BOVZJZJUMKYOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7-8(2)12(17)15(11(7)16)6-9-4-3-5-10(13)14-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 252.70 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-pyridinyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79240099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).