2-(4-bromo-2-methylphenyl)oxirane

C9H9BrO — CID 130949620

IUPAC2-(4-bromo-2-methylphenyl)oxirane
SMILESCc1cc(Br)ccc1C1CO1
InChIInChI=1S/C9H9BrO/c1-6-4-7(10)2-3-8(6)9-5-11-9/h2-4,9H,5H2,1H3
InChIKeyMXWVGBGBEWPVPF-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.83
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)oxirane

2-(4-bromo-2-methylphenyl)oxirane (PubChem CID 130949620) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)oxirane.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)oxirane
PubChem CID130949620
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-(4-bromo-2-methylphenyl)oxirane
SMILESCc1cc(Br)ccc1C1CO1
InChIInChI=1S/C9H9BrO/c1-6-4-7(10)2-3-8(6)9-5-11-9/h2-4,9H,5H2,1H3
InChIKeyMXWVGBGBEWPVPF-UHFFFAOYSA-N
XLogP2.83
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
2-(3-Bromophenyl)oxirane
CID 147193
2-(2-Methylphenyl)oxirane
CID 151042
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
2-(4-Bromophenyl)oxolane
CID 14653181
2-(4-Bromophenyl)-2-methyloxirane
CID 150702
2-(2-Bromophenyl)oxirane
CID 11030814
(R)-4-Bromostyrene oxide
CID 11217859

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)oxirane?
The IUPAC name of 2-(4-bromo-2-methylphenyl)oxirane (CID 130949620) is 2-(4-bromo-2-methylphenyl)oxirane.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)oxirane?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)oxirane is Cc1cc(Br)ccc1C1CO1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)oxirane?
The InChIKey is MXWVGBGBEWPVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-6-4-7(10)2-3-8(6)9-5-11-9/h2-4,9H,5H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)oxirane?
2-(4-bromo-2-methylphenyl)oxirane has a molecular weight of 213.07 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)oxirane is sourced from PubChem (CID 130949620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).