(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride

C4H8ClNO2+2 — CID 134855889

IUPAC(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride
SMILES[Cl-].[H]/[O+]=C1\CC/C(=[O+]\[H])[NH2+]1
InChIInChI=1S/C4H5NO2.ClH/c6-3-1-2-4(7)5-3;/h1-2H2,(H,5,6,7);1H/p+2
InChIKeyZUTNAPRHBFFUBV-UHFFFAOYSA-P
MW137.57 g/mol
LogP-4.65
Rot. Bonds

About (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride

(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride (PubChem CID 134855889) has the molecular formula C4H8ClNO2+2 and a molecular weight of 137.57 g/mol. Its IUPAC name is (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride.

Molecular Properties

Compound Name(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride
PubChem CID134855889
Molecular FormulaC4H8ClNO2+2
Molecular Weight137.57 g/mol
Exact Mass137.02
IUPAC Name(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride
SMILES[Cl-].[H]/[O+]=C1\CC/C(=[O+]\[H])[NH2+]1
InChIInChI=1S/C4H5NO2.ClH/c6-3-1-2-4(7)5-3;/h1-2H2,(H,5,6,7);1H/p+2
InChIKeyZUTNAPRHBFFUBV-UHFFFAOYSA-P
XLogP-4.65
TPSA59.41 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.57
LogP ≤ 5-4.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride?
The IUPAC name of (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride (CID 134855889) is (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride.
What is the SMILES notation for (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride?
The canonical SMILES for (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride is [Cl-].[H]/[O+]=C1\CC/C(=[O+]\[H])[NH2+]1.
What is the InChIKey of (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride?
The InChIKey is ZUTNAPRHBFFUBV-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H5NO2.ClH/c6-3-1-2-4(7)5-3;/h1-2H2,(H,5,6,7);1H/p+2.
What are the key properties of (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride?
(5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride has a molecular weight of 137.57 g/mol, XLogP of -4.65, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxoniumylidenepyrrolidin-1-ium-2-ylidene)oxidanium chloride is sourced from PubChem (CID 134855889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).