3-methylpyrazolidin-1-ium 1-oxide

C4H9N2O+ — CID 19080638

IUPAC3-methylpyrazolidin-1-ium 1-oxide
SMILESCC1CC[N+](=O)N1
InChIInChI=1S/C4H9N2O/c1-4-2-3-6(7)5-4/h4H,2-3H2,1H3,(H,5,7)/q+1
InChIKeyCSAUXKYMMNILLF-UHFFFAOYSA-N
MW101.13 g/mol
LogP0.06
Rot. Bonds

About 3-methylpyrazolidin-1-ium 1-oxide

3-methylpyrazolidin-1-ium 1-oxide (PubChem CID 19080638) has the molecular formula C4H9N2O+ and a molecular weight of 101.13 g/mol. Its IUPAC name is 3-methylpyrazolidin-1-ium 1-oxide.

Molecular Properties

Compound Name3-methylpyrazolidin-1-ium 1-oxide
PubChem CID19080638
Molecular FormulaC4H9N2O+
Molecular Weight101.13 g/mol
Exact Mass101.07
IUPAC Name3-methylpyrazolidin-1-ium 1-oxide
SMILESCC1CC[N+](=O)N1
InChIInChI=1S/C4H9N2O/c1-4-2-3-6(7)5-4/h4H,2-3H2,1H3,(H,5,7)/q+1
InChIKeyCSAUXKYMMNILLF-UHFFFAOYSA-N
XLogP0.06
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.13
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylpyrazolidin-1-ium 1-oxide?
The IUPAC name of 3-methylpyrazolidin-1-ium 1-oxide (CID 19080638) is 3-methylpyrazolidin-1-ium 1-oxide.
What is the SMILES notation for 3-methylpyrazolidin-1-ium 1-oxide?
The canonical SMILES for 3-methylpyrazolidin-1-ium 1-oxide is CC1CC[N+](=O)N1.
What is the InChIKey of 3-methylpyrazolidin-1-ium 1-oxide?
The InChIKey is CSAUXKYMMNILLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2O/c1-4-2-3-6(7)5-4/h4H,2-3H2,1H3,(H,5,7)/q+1.
What are the key properties of 3-methylpyrazolidin-1-ium 1-oxide?
3-methylpyrazolidin-1-ium 1-oxide has a molecular weight of 101.13 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazolidin-1-ium 1-oxide is sourced from PubChem (CID 19080638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).