1,3-dimethyl-1-oxidopyrazolidin-1-ium

C5H12N2O — CID 87878218

IUPAC1,3-dimethyl-1-oxidopyrazolidin-1-ium
SMILESCC1CC[N+](C)([O-])N1
InChIInChI=1S/C5H12N2O/c1-5-3-4-7(2,8)6-5/h5-6H,3-4H2,1-2H3
InChIKeyDWEUZGMXZCNWQA-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.23
Rot. Bonds

About 1,3-dimethyl-1-oxidopyrazolidin-1-ium

1,3-dimethyl-1-oxidopyrazolidin-1-ium (PubChem CID 87878218) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 1,3-dimethyl-1-oxidopyrazolidin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-1-oxidopyrazolidin-1-ium
PubChem CID87878218
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name1,3-dimethyl-1-oxidopyrazolidin-1-ium
SMILESCC1CC[N+](C)([O-])N1
InChIInChI=1S/C5H12N2O/c1-5-3-4-7(2,8)6-5/h5-6H,3-4H2,1-2H3
InChIKeyDWEUZGMXZCNWQA-UHFFFAOYSA-N
XLogP0.23
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.23
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 1,3-dimethyl-1-oxidopyrazolidin-1-ium?
The IUPAC name of 1,3-dimethyl-1-oxidopyrazolidin-1-ium (CID 87878218) is 1,3-dimethyl-1-oxidopyrazolidin-1-ium.
What is the SMILES notation for 1,3-dimethyl-1-oxidopyrazolidin-1-ium?
The canonical SMILES for 1,3-dimethyl-1-oxidopyrazolidin-1-ium is CC1CC[N+](C)([O-])N1.
What is the InChIKey of 1,3-dimethyl-1-oxidopyrazolidin-1-ium?
The InChIKey is DWEUZGMXZCNWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-5-3-4-7(2,8)6-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-1-oxidopyrazolidin-1-ium?
1,3-dimethyl-1-oxidopyrazolidin-1-ium has a molecular weight of 116.16 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-oxidopyrazolidin-1-ium is sourced from PubChem (CID 87878218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).