3-methanidyl-1-methylpyrrolidine-2,5-dione

C6H8NO2- — CID 90956802

IUPAC3-methanidyl-1-methylpyrrolidine-2,5-dione
SMILES[CH2-]C1CC(=O)N(C)C1=O
InChIInChI=1S/C6H8NO2/c1-4-3-5(8)7(2)6(4)9/h4H,1,3H2,2H3/q-1
InChIKeyROLGPRVUKGACTF-UHFFFAOYSA-N
MW126.14 g/mol
LogP-0.17
Rot. Bonds

About 3-methanidyl-1-methylpyrrolidine-2,5-dione

3-methanidyl-1-methylpyrrolidine-2,5-dione (PubChem CID 90956802) has the molecular formula C6H8NO2- and a molecular weight of 126.14 g/mol. Its IUPAC name is 3-methanidyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methanidyl-1-methylpyrrolidine-2,5-dione
PubChem CID90956802
Molecular FormulaC6H8NO2-
Molecular Weight126.14 g/mol
Exact Mass126.06
IUPAC Name3-methanidyl-1-methylpyrrolidine-2,5-dione
SMILES[CH2-]C1CC(=O)N(C)C1=O
InChIInChI=1S/C6H8NO2/c1-4-3-5(8)7(2)6(4)9/h4H,1,3H2,2H3/q-1
InChIKeyROLGPRVUKGACTF-UHFFFAOYSA-N
XLogP-0.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.14
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanidyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-methanidyl-1-methylpyrrolidine-2,5-dione (CID 90956802) is 3-methanidyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methanidyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methanidyl-1-methylpyrrolidine-2,5-dione is [CH2-]C1CC(=O)N(C)C1=O.
What is the InChIKey of 3-methanidyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is ROLGPRVUKGACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO2/c1-4-3-5(8)7(2)6(4)9/h4H,1,3H2,2H3/q-1.
What are the key properties of 3-methanidyl-1-methylpyrrolidine-2,5-dione?
3-methanidyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 126.14 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 90956802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).