methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate

C9H9NO4 — CID 4212949

IUPACmethyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1cccc[n+]1[O-]
InChIInChI=1S/C9H9NO4/c1-13-9(11)8-7(14-8)6-4-2-3-5-10(6)12/h2-5,7-8H,1H3
InChIKeyWEWZODPBFQIFLS-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.07
Rot. Bonds2

About methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate

methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate (PubChem CID 4212949) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate
PubChem CID4212949
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1cccc[n+]1[O-]
InChIInChI=1S/C9H9NO4/c1-13-9(11)8-7(14-8)6-4-2-3-5-10(6)12/h2-5,7-8H,1H3
InChIKeyWEWZODPBFQIFLS-UHFFFAOYSA-N
XLogP-0.07
TPSA65.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate (CID 4212949) is methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate is COC(=O)C1OC1c1cccc[n+]1[O-].
What is the InChIKey of methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate?
The InChIKey is WEWZODPBFQIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-13-9(11)8-7(14-8)6-4-2-3-5-10(6)12/h2-5,7-8H,1H3.
What are the key properties of methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate?
methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate has a molecular weight of 195.17 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-oxidopyridin-1-ium-2-yl)oxirane-2-carboxylate is sourced from PubChem (CID 4212949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).