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

C10H13NO3 — CID 67356913

IUPACethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate
SMILESCCOC(=O)C(C)c1cccc[n+]1[O-]
InChIInChI=1S/C10H13NO3/c1-3-14-10(12)8(2)9-6-4-5-7-11(9)13/h4-8H,3H2,1-2H3
InChIKeyRLMLQKZSCNLXMW-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.99
Rot. Bonds3

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

ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate (PubChem CID 67356913) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate
PubChem CID67356913
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate
SMILESCCOC(=O)C(C)c1cccc[n+]1[O-]
InChIInChI=1S/C10H13NO3/c1-3-14-10(12)8(2)9-6-4-5-7-11(9)13/h4-8H,3H2,1-2H3
InChIKeyRLMLQKZSCNLXMW-UHFFFAOYSA-N
XLogP0.99
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.99
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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Related Compounds

ethyl 2-(2-methyl-1-oxidopyridin-1-ium-4-yl)propanoate
CID 174577414
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
CID 54192284
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
CID 146342720
2-methyl-1-oxidopyridin-1-ium;propane
CID 91172526
ethyl N-(1-oxidopyridin-1-ium-3-yl)carbamate
CID 602650
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
propyl (2R)-2-phenylpropanoate
CID 14926551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate?
The IUPAC name of ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate (CID 67356913) is ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate?
The canonical SMILES for ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate is CCOC(=O)C(C)c1cccc[n+]1[O-].
What is the InChIKey of ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate?
The InChIKey is RLMLQKZSCNLXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-14-10(12)8(2)9-6-4-5-7-11(9)13/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate?
ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate has a molecular weight of 195.22 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate is sourced from PubChem (CID 67356913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).