tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate

C17H19NO3 — CID 174612471

IUPACtert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate
SMILESCc1cccnc1-c1cccc(C(=O)OOC(C)(C)C)c1
InChIInChI=1S/C17H19NO3/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-21-17(2,3)4/h5-11H,1-4H3
InChIKeyIXPICKNCNIGFAF-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate

tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate (PubChem CID 174612471) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate
PubChem CID174612471
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nametert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate
SMILESCc1cccnc1-c1cccc(C(=O)OOC(C)(C)C)c1
InChIInChI=1S/C17H19NO3/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-21-17(2,3)4/h5-11H,1-4H3
InChIKeyIXPICKNCNIGFAF-UHFFFAOYSA-N
XLogP3.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.94
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 tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate (CID 174612471) is tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate is Cc1cccnc1-c1cccc(C(=O)OOC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate?
The InChIKey is IXPICKNCNIGFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-21-17(2,3)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate?
tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate has a molecular weight of 285.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-2-pyridinyl)benzenecarboperoxoate is sourced from PubChem (CID 174612471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).