ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate

C11H15NO3 — CID 174577414

IUPACethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate
SMILESCCOC(=O)C(C)c1cc[n+]([O-])c(C)c1
InChIInChI=1S/C11H15NO3/c1-4-15-11(13)9(3)10-5-6-12(14)8(2)7-10/h5-7,9H,4H2,1-3H3
InChIKeyMSBLLNZWCJWJPO-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate

ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate (PubChem CID 174577414) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate
PubChem CID174577414
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate
SMILESCCOC(=O)C(C)c1cc[n+]([O-])c(C)c1
InChIInChI=1S/C11H15NO3/c1-4-15-11(13)9(3)10-5-6-12(14)8(2)7-10/h5-7,9H,4H2,1-3H3
InChIKeyMSBLLNZWCJWJPO-UHFFFAOYSA-N
XLogP1.30
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate?
The IUPAC name of ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate (CID 174577414) is ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate?
The canonical SMILES for ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate is CCOC(=O)C(C)c1cc[n+]([O-])c(C)c1.
What is the InChIKey of ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate?
The InChIKey is MSBLLNZWCJWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-15-11(13)9(3)10-5-6-12(14)8(2)7-10/h5-7,9H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate?
ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate has a molecular weight of 209.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate is sourced from PubChem (CID 174577414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).