3-methylidenepyrrolidine-2,5-dione;hydrate

C5H7NO3 — CID 174533911

IUPAC3-methylidenepyrrolidine-2,5-dione;hydrate
SMILESC=C1CC(=O)NC1=O.O
InChIInChI=1S/C5H5NO2.H2O/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);1H2
InChIKeyAIFBDEJYSFJVNR-UHFFFAOYSA-N
MW129.11 g/mol
LogP-1.24
Rot. Bonds

About 3-methylidenepyrrolidine-2,5-dione;hydrate

3-methylidenepyrrolidine-2,5-dione;hydrate (PubChem CID 174533911) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 3-methylidenepyrrolidine-2,5-dione;hydrate.

Molecular Properties

Compound Name3-methylidenepyrrolidine-2,5-dione;hydrate
PubChem CID174533911
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name3-methylidenepyrrolidine-2,5-dione;hydrate
SMILESC=C1CC(=O)NC1=O.O
InChIInChI=1S/C5H5NO2.H2O/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);1H2
InChIKeyAIFBDEJYSFJVNR-UHFFFAOYSA-N
XLogP-1.24
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepyrrolidine-2,5-dione;hydrate?
The IUPAC name of 3-methylidenepyrrolidine-2,5-dione;hydrate (CID 174533911) is 3-methylidenepyrrolidine-2,5-dione;hydrate.
What is the SMILES notation for 3-methylidenepyrrolidine-2,5-dione;hydrate?
The canonical SMILES for 3-methylidenepyrrolidine-2,5-dione;hydrate is C=C1CC(=O)NC1=O.O.
What is the InChIKey of 3-methylidenepyrrolidine-2,5-dione;hydrate?
The InChIKey is AIFBDEJYSFJVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2.H2O/c1-3-2-4(7)6-5(3)8;/h1-2H2,(H,6,7,8);1H2.
What are the key properties of 3-methylidenepyrrolidine-2,5-dione;hydrate?
3-methylidenepyrrolidine-2,5-dione;hydrate has a molecular weight of 129.11 g/mol, XLogP of -1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepyrrolidine-2,5-dione;hydrate is sourced from PubChem (CID 174533911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).