3-methanidyl-1,3-oxazolidin-3-ium-5-one

C4H7NO2 — CID 59106404

IUPAC3-methanidyl-1,3-oxazolidin-3-ium-5-one
SMILES[CH2-][NH+]1COC(=O)C1
InChIInChI=1S/C4H7NO2/c1-5-2-4(6)7-3-5/h5H,1-3H2
InChIKeyVCWBAPGIWDBEGI-UHFFFAOYSA-N
MW101.11 g/mol
LogP-1.82
Rot. Bonds

About 3-methanidyl-1,3-oxazolidin-3-ium-5-one

3-methanidyl-1,3-oxazolidin-3-ium-5-one (PubChem CID 59106404) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 3-methanidyl-1,3-oxazolidin-3-ium-5-one.

Molecular Properties

Compound Name3-methanidyl-1,3-oxazolidin-3-ium-5-one
PubChem CID59106404
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name3-methanidyl-1,3-oxazolidin-3-ium-5-one
SMILES[CH2-][NH+]1COC(=O)C1
InChIInChI=1S/C4H7NO2/c1-5-2-4(6)7-3-5/h5H,1-3H2
InChIKeyVCWBAPGIWDBEGI-UHFFFAOYSA-N
XLogP-1.82
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanidyl-1,3-oxazolidin-3-ium-5-one?
The IUPAC name of 3-methanidyl-1,3-oxazolidin-3-ium-5-one (CID 59106404) is 3-methanidyl-1,3-oxazolidin-3-ium-5-one.
What is the SMILES notation for 3-methanidyl-1,3-oxazolidin-3-ium-5-one?
The canonical SMILES for 3-methanidyl-1,3-oxazolidin-3-ium-5-one is [CH2-][NH+]1COC(=O)C1.
What is the InChIKey of 3-methanidyl-1,3-oxazolidin-3-ium-5-one?
The InChIKey is VCWBAPGIWDBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-5-2-4(6)7-3-5/h5H,1-3H2.
What are the key properties of 3-methanidyl-1,3-oxazolidin-3-ium-5-one?
3-methanidyl-1,3-oxazolidin-3-ium-5-one has a molecular weight of 101.11 g/mol, XLogP of -1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanidyl-1,3-oxazolidin-3-ium-5-one is sourced from PubChem (CID 59106404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).