(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate

C10H11NO5 — CID 146594372

IUPAC(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate
SMILESCCC(=O)OOc1c(OC)ccnc1C=O
InChIInChI=1S/C10H11NO5/c1-3-9(13)15-16-10-7(6-12)11-5-4-8(10)14-2/h4-6H,3H2,1-2H3
InChIKeyUSQPTMZAZRETTP-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.15
Rot. Bonds5

About (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate

(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate (PubChem CID 146594372) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate.

Molecular Properties

Compound Name(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate
PubChem CID146594372
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate
SMILESCCC(=O)OOc1c(OC)ccnc1C=O
InChIInChI=1S/C10H11NO5/c1-3-9(13)15-16-10-7(6-12)11-5-4-8(10)14-2/h4-6H,3H2,1-2H3
InChIKeyUSQPTMZAZRETTP-UHFFFAOYSA-N
XLogP1.15
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate?
The IUPAC name of (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate (CID 146594372) is (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate.
What is the SMILES notation for (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate?
The canonical SMILES for (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate is CCC(=O)OOc1c(OC)ccnc1C=O.
What is the InChIKey of (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate?
The InChIKey is USQPTMZAZRETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-3-9(13)15-16-10-7(6-12)11-5-4-8(10)14-2/h4-6H,3H2,1-2H3.
What are the key properties of (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate?
(2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate has a molecular weight of 225.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methoxy-3-pyridinyl) propaneperoxoate is sourced from PubChem (CID 146594372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).