1-pyridin-4-ylethyl pyridine-3-carboperoxoate

C13H12N2O3 — CID 140551609

IUPAC1-pyridin-4-ylethyl pyridine-3-carboperoxoate
SMILESCC(OOC(=O)c1cccnc1)c1ccncc1
InChIInChI=1S/C13H12N2O3/c1-10(11-4-7-14-8-5-11)17-18-13(16)12-3-2-6-15-9-12/h2-10H,1H3
InChIKeyRQAVXBWGGZBNPY-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.33
Rot. Bonds4

About 1-pyridin-4-ylethyl pyridine-3-carboperoxoate

1-pyridin-4-ylethyl pyridine-3-carboperoxoate (PubChem CID 140551609) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-pyridin-4-ylethyl pyridine-3-carboperoxoate.

Molecular Properties

Compound Name1-pyridin-4-ylethyl pyridine-3-carboperoxoate
PubChem CID140551609
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-pyridin-4-ylethyl pyridine-3-carboperoxoate
SMILESCC(OOC(=O)c1cccnc1)c1ccncc1
InChIInChI=1S/C13H12N2O3/c1-10(11-4-7-14-8-5-11)17-18-13(16)12-3-2-6-15-9-12/h2-10H,1H3
InChIKeyRQAVXBWGGZBNPY-UHFFFAOYSA-N
XLogP2.33
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(111C)methyl pyridine-3-carboxylate
CID 11309537
ethyl pyridine-3-carboperoxoate
CID 143721352
(propan-2-ylamino) pyridine-3-carboxylate
CID 144881639
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
2-chloropropan-2-yl pyridine-3-carboperoxoate
CID 87453195
CID 22254315
CID 22254315
methylsulfanyl pyridine-3-carboxylate
CID 143338769
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[(1R)-1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
CID 76958497
N-propan-2-yloxypyridine-3-carboxamide;hydrochloride
CID 3028390

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylethyl pyridine-3-carboperoxoate?
The IUPAC name of 1-pyridin-4-ylethyl pyridine-3-carboperoxoate (CID 140551609) is 1-pyridin-4-ylethyl pyridine-3-carboperoxoate.
What is the SMILES notation for 1-pyridin-4-ylethyl pyridine-3-carboperoxoate?
The canonical SMILES for 1-pyridin-4-ylethyl pyridine-3-carboperoxoate is CC(OOC(=O)c1cccnc1)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylethyl pyridine-3-carboperoxoate?
The InChIKey is RQAVXBWGGZBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-10(11-4-7-14-8-5-11)17-18-13(16)12-3-2-6-15-9-12/h2-10H,1H3.
What are the key properties of 1-pyridin-4-ylethyl pyridine-3-carboperoxoate?
1-pyridin-4-ylethyl pyridine-3-carboperoxoate has a molecular weight of 244.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylethyl pyridine-3-carboperoxoate is sourced from PubChem (CID 140551609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).