2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole

C6H9N2O2+ — CID 57165115

IUPAC2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole
SMILESC1=[N+](C2=NCCO2)CCO1
InChIInChI=1S/C6H9N2O2/c1-3-10-6(7-1)8-2-4-9-5-8/h5H,1-4H2/q+1
InChIKeyMNIPGAAJHPKELJ-UHFFFAOYSA-N
MW141.15 g/mol
LogP-0.56
Rot. Bonds

About 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole

2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 57165115) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole
PubChem CID57165115
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole
SMILESC1=[N+](C2=NCCO2)CCO1
InChIInChI=1S/C6H9N2O2/c1-3-10-6(7-1)8-2-4-9-5-8/h5H,1-4H2/q+1
InChIKeyMNIPGAAJHPKELJ-UHFFFAOYSA-N
XLogP-0.56
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole (CID 57165115) is 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole is C1=[N+](C2=NCCO2)CCO1.
What is the InChIKey of 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MNIPGAAJHPKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O2/c1-3-10-6(7-1)8-2-4-9-5-8/h5H,1-4H2/q+1.
What are the key properties of 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole?
2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 141.15 g/mol, XLogP of -0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57165115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).