3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione

C7H10NO3+ — CID 123234376

IUPAC3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione
SMILESC[N+]1(C)CC(=O)C(=CO)C1=O
InChIInChI=1S/C7H9NO3/c1-8(2)3-6(10)5(4-9)7(8)11/h4H,3H2,1-2H3/p+1
InChIKeyGGXMGKRTMZIWNY-UHFFFAOYSA-O
MW156.16 g/mol
LogP-0.39
Rot. Bonds

About 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione

3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione (PubChem CID 123234376) has the molecular formula C7H10NO3+ and a molecular weight of 156.16 g/mol. Its IUPAC name is 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione
PubChem CID123234376
Molecular FormulaC7H10NO3+
Molecular Weight156.16 g/mol
Exact Mass156.07
IUPAC Name3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione
SMILESC[N+]1(C)CC(=O)C(=CO)C1=O
InChIInChI=1S/C7H9NO3/c1-8(2)3-6(10)5(4-9)7(8)11/h4H,3H2,1-2H3/p+1
InChIKeyGGXMGKRTMZIWNY-UHFFFAOYSA-O
XLogP-0.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione?
The IUPAC name of 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione (CID 123234376) is 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione.
What is the SMILES notation for 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione?
The canonical SMILES for 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione is C[N+]1(C)CC(=O)C(=CO)C1=O.
What is the InChIKey of 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione?
The InChIKey is GGXMGKRTMZIWNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9NO3/c1-8(2)3-6(10)5(4-9)7(8)11/h4H,3H2,1-2H3/p+1.
What are the key properties of 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione?
3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione has a molecular weight of 156.16 g/mol, XLogP of -0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethylidene)-1,1-dimethylpyrrolidin-1-ium-2,4-dione is sourced from PubChem (CID 123234376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).