methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate

C10H10N3O3+ — CID 154673672

IUPACmethyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nnco2)cc1
InChIInChI=1S/C10H10N3O3/c1-15-9(14)6-13-4-2-8(3-5-13)10-12-11-7-16-10/h2-5,7H,6H2,1H3/q+1
InChIKeyBSQQPMJYMZEEDO-UHFFFAOYSA-N
MW220.21 g/mol
LogP0.20
Rot. Bonds3

About methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate

methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate (PubChem CID 154673672) has the molecular formula C10H10N3O3+ and a molecular weight of 220.21 g/mol. Its IUPAC name is methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate
PubChem CID154673672
Molecular FormulaC10H10N3O3+
Molecular Weight220.21 g/mol
Exact Mass220.07
IUPAC Namemethyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nnco2)cc1
InChIInChI=1S/C10H10N3O3/c1-15-9(14)6-13-4-2-8(3-5-13)10-12-11-7-16-10/h2-5,7H,6H2,1H3/q+1
InChIKeyBSQQPMJYMZEEDO-UHFFFAOYSA-N
XLogP0.20
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate?
The IUPAC name of methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate (CID 154673672) is methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate is COC(=O)C[n+]1ccc(-c2nnco2)cc1.
What is the InChIKey of methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate?
The InChIKey is BSQQPMJYMZEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3O3/c1-15-9(14)6-13-4-2-8(3-5-13)10-12-11-7-16-10/h2-5,7H,6H2,1H3/q+1.
What are the key properties of methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate?
methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate has a molecular weight of 220.21 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3,4-oxadiazol-2-yl)pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 154673672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).