1-methyl-1-oxidopyrazolidin-1-ium

C4H10N2O — CID 87628321

IUPAC1-methyl-1-oxidopyrazolidin-1-ium
SMILESC[N+]1([O-])CCCN1
InChIInChI=1S/C4H10N2O/c1-6(7)4-2-3-5-6/h5H,2-4H2,1H3
InChIKeyUQOXKDZPEUZMAT-UHFFFAOYSA-N
MW102.14 g/mol
LogP-0.16
Rot. Bonds

About 1-methyl-1-oxidopyrazolidin-1-ium

1-methyl-1-oxidopyrazolidin-1-ium (PubChem CID 87628321) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 1-methyl-1-oxidopyrazolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-oxidopyrazolidin-1-ium
PubChem CID87628321
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name1-methyl-1-oxidopyrazolidin-1-ium
SMILESC[N+]1([O-])CCCN1
InChIInChI=1S/C4H10N2O/c1-6(7)4-2-3-5-6/h5H,2-4H2,1H3
InChIKeyUQOXKDZPEUZMAT-UHFFFAOYSA-N
XLogP-0.16
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxidopyrazolidin-1-ium?
The IUPAC name of 1-methyl-1-oxidopyrazolidin-1-ium (CID 87628321) is 1-methyl-1-oxidopyrazolidin-1-ium.
What is the SMILES notation for 1-methyl-1-oxidopyrazolidin-1-ium?
The canonical SMILES for 1-methyl-1-oxidopyrazolidin-1-ium is C[N+]1([O-])CCCN1.
What is the InChIKey of 1-methyl-1-oxidopyrazolidin-1-ium?
The InChIKey is UQOXKDZPEUZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c1-6(7)4-2-3-5-6/h5H,2-4H2,1H3.
What are the key properties of 1-methyl-1-oxidopyrazolidin-1-ium?
1-methyl-1-oxidopyrazolidin-1-ium has a molecular weight of 102.14 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxidopyrazolidin-1-ium is sourced from PubChem (CID 87628321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).