ethyl pyridine-3-carboperoxoate

C8H9NO3 — CID 143721352

IUPACethyl pyridine-3-carboperoxoate
SMILESCCOOC(=O)c1cccnc1
InChIInChI=1S/C8H9NO3/c1-2-11-12-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKeyWLXJABGACAXCGZ-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.19
Rot. Bonds3

About ethyl pyridine-3-carboperoxoate

ethyl pyridine-3-carboperoxoate (PubChem CID 143721352) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl pyridine-3-carboperoxoate.

Molecular Properties

Compound Nameethyl pyridine-3-carboperoxoate
PubChem CID143721352
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl pyridine-3-carboperoxoate
SMILESCCOOC(=O)c1cccnc1
InChIInChI=1S/C8H9NO3/c1-2-11-12-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKeyWLXJABGACAXCGZ-UHFFFAOYSA-N
XLogP1.19
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(111C)methyl pyridine-3-carboxylate
CID 11309537
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
2-chloropropan-2-yl pyridine-3-carboperoxoate
CID 87453195
2-oxopropyl pyridine-3-carboxylate
CID 69192363
CID 22254315
CID 22254315
methylsulfanyl pyridine-3-carboxylate
CID 143338769
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
heptyl pyridine-3-carboxylate
CID 531638
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213

Frequently Asked Questions

What is the IUPAC name of ethyl pyridine-3-carboperoxoate?
The IUPAC name of ethyl pyridine-3-carboperoxoate (CID 143721352) is ethyl pyridine-3-carboperoxoate.
What is the SMILES notation for ethyl pyridine-3-carboperoxoate?
The canonical SMILES for ethyl pyridine-3-carboperoxoate is CCOOC(=O)c1cccnc1.
What is the InChIKey of ethyl pyridine-3-carboperoxoate?
The InChIKey is WLXJABGACAXCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-11-12-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl pyridine-3-carboperoxoate?
ethyl pyridine-3-carboperoxoate has a molecular weight of 167.16 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyridine-3-carboperoxoate is sourced from PubChem (CID 143721352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).