(3S)-1,3-dimethylpyrrolidine-2,5-dione

C6H9NO2 — CID 12991007

IUPAC(3S)-1,3-dimethylpyrrolidine-2,5-dione
SMILESC[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyNIXKACOKLPRDMY-BYPYZUCNSA-N
MW127.14 g/mol
LogP0.01
Rot. Bonds

About (3S)-1,3-dimethylpyrrolidine-2,5-dione

(3S)-1,3-dimethylpyrrolidine-2,5-dione (PubChem CID 12991007) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3S)-1,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1,3-dimethylpyrrolidine-2,5-dione
PubChem CID12991007
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3S)-1,3-dimethylpyrrolidine-2,5-dione
SMILESC[C@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyNIXKACOKLPRDMY-BYPYZUCNSA-N
XLogP0.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1,3-dimethylpyrrolidine-2,5-dione (CID 12991007) is (3S)-1,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1,3-dimethylpyrrolidine-2,5-dione is C[C@H]1CC(=O)N(C)C1=O.
What is the InChIKey of (3S)-1,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is NIXKACOKLPRDMY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-3-5(8)7(2)6(4)9/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of (3S)-1,3-dimethylpyrrolidine-2,5-dione?
(3S)-1,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 127.14 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 12991007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).