(2-methylphenyl) benzenecarboperoxoate

C14H12O3 — CID 20535539

IUPAC(2-methylphenyl) benzenecarboperoxoate
SMILESCc1ccccc1OOC(=O)c1ccccc1
InChIInChI=1S/C14H12O3/c1-11-7-5-6-10-13(11)16-17-14(15)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyUWWXKXOKCBRBEA-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.15
Rot. Bonds3

About (2-methylphenyl) benzenecarboperoxoate

(2-methylphenyl) benzenecarboperoxoate (PubChem CID 20535539) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2-methylphenyl) benzenecarboperoxoate.

Molecular Properties

Compound Name(2-methylphenyl) benzenecarboperoxoate
PubChem CID20535539
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(2-methylphenyl) benzenecarboperoxoate
SMILESCc1ccccc1OOC(=O)c1ccccc1
InChIInChI=1S/C14H12O3/c1-11-7-5-6-10-13(11)16-17-14(15)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyUWWXKXOKCBRBEA-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
2-bromo-2-(2-methylphenoxy)-1-phenylethanone
CID 21326049
(2-tert-butylperoxy-3-methylphenyl) benzoate
CID 87432584
ethane;methoxymethane;methyl benzoate
CID 90999424
acetylperoxy benzenecarboperoxoate
CID 154134678

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) benzenecarboperoxoate?
The IUPAC name of (2-methylphenyl) benzenecarboperoxoate (CID 20535539) is (2-methylphenyl) benzenecarboperoxoate.
What is the SMILES notation for (2-methylphenyl) benzenecarboperoxoate?
The canonical SMILES for (2-methylphenyl) benzenecarboperoxoate is Cc1ccccc1OOC(=O)c1ccccc1.
What is the InChIKey of (2-methylphenyl) benzenecarboperoxoate?
The InChIKey is UWWXKXOKCBRBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-11-7-5-6-10-13(11)16-17-14(15)12-8-3-2-4-9-12/h2-10H,1H3.
What are the key properties of (2-methylphenyl) benzenecarboperoxoate?
(2-methylphenyl) benzenecarboperoxoate has a molecular weight of 228.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) benzenecarboperoxoate is sourced from PubChem (CID 20535539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).