2-[(2-methylphenyl)peroxymethyl]oxirane

C10H12O3 — CID 23529975

IUPAC2-[(2-methylphenyl)peroxymethyl]oxirane
SMILESCc1ccccc1OOCC1CO1
InChIInChI=1S/C10H12O3/c1-8-4-2-3-5-10(8)13-12-7-9-6-11-9/h2-5,9H,6-7H2,1H3
InChIKeyPIZYMVIUAUULQT-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.70
Rot. Bonds4

About 2-[(2-methylphenyl)peroxymethyl]oxirane

2-[(2-methylphenyl)peroxymethyl]oxirane (PubChem CID 23529975) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-[(2-methylphenyl)peroxymethyl]oxirane.

Molecular Properties

Compound Name2-[(2-methylphenyl)peroxymethyl]oxirane
PubChem CID23529975
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-[(2-methylphenyl)peroxymethyl]oxirane
SMILESCc1ccccc1OOCC1CO1
InChIInChI=1S/C10H12O3/c1-8-4-2-3-5-10(8)13-12-7-9-6-11-9/h2-5,9H,6-7H2,1H3
InChIKeyPIZYMVIUAUULQT-UHFFFAOYSA-N
XLogP1.70
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.70
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)peroxymethyl]oxirane?
The IUPAC name of 2-[(2-methylphenyl)peroxymethyl]oxirane (CID 23529975) is 2-[(2-methylphenyl)peroxymethyl]oxirane.
What is the SMILES notation for 2-[(2-methylphenyl)peroxymethyl]oxirane?
The canonical SMILES for 2-[(2-methylphenyl)peroxymethyl]oxirane is Cc1ccccc1OOCC1CO1.
What is the InChIKey of 2-[(2-methylphenyl)peroxymethyl]oxirane?
The InChIKey is PIZYMVIUAUULQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-8-4-2-3-5-10(8)13-12-7-9-6-11-9/h2-5,9H,6-7H2,1H3.
What are the key properties of 2-[(2-methylphenyl)peroxymethyl]oxirane?
2-[(2-methylphenyl)peroxymethyl]oxirane has a molecular weight of 180.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)peroxymethyl]oxirane is sourced from PubChem (CID 23529975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).