pyridin-2-yl ethaneperoxoate

C7H7NO3 — CID 87694158

IUPACpyridin-2-yl ethaneperoxoate
SMILESCC(=O)OOc1ccccn1
InChIInChI=1S/C7H7NO3/c1-6(9)10-11-7-4-2-3-5-8-7/h2-5H,1H3
InChIKeySAJNXQHFTAPPHV-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.94
Rot. Bonds2

About pyridin-2-yl ethaneperoxoate

pyridin-2-yl ethaneperoxoate (PubChem CID 87694158) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is pyridin-2-yl ethaneperoxoate.

Molecular Properties

Compound Namepyridin-2-yl ethaneperoxoate
PubChem CID87694158
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namepyridin-2-yl ethaneperoxoate
SMILESCC(=O)OOc1ccccn1
InChIInChI=1S/C7H7NO3/c1-6(9)10-11-7-4-2-3-5-8-7/h2-5H,1H3
InChIKeySAJNXQHFTAPPHV-UHFFFAOYSA-N
XLogP0.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl ethaneperoxoate?
The IUPAC name of pyridin-2-yl ethaneperoxoate (CID 87694158) is pyridin-2-yl ethaneperoxoate.
What is the SMILES notation for pyridin-2-yl ethaneperoxoate?
The canonical SMILES for pyridin-2-yl ethaneperoxoate is CC(=O)OOc1ccccn1.
What is the InChIKey of pyridin-2-yl ethaneperoxoate?
The InChIKey is SAJNXQHFTAPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-6(9)10-11-7-4-2-3-5-8-7/h2-5H,1H3.
What are the key properties of pyridin-2-yl ethaneperoxoate?
pyridin-2-yl ethaneperoxoate has a molecular weight of 153.14 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl ethaneperoxoate is sourced from PubChem (CID 87694158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).