2-(3-bromopropyl)-3-phenyloxirane

C11H13BrO — CID 134870798

IUPAC2-(3-bromopropyl)-3-phenyloxirane
SMILESBrCCCC1OC1c1ccccc1
InChIInChI=1S/C11H13BrO/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2
InChIKeyXIVDBXZZRKEUGP-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.30
Rot. Bonds4

About 2-(3-bromopropyl)-3-phenyloxirane

2-(3-bromopropyl)-3-phenyloxirane (PubChem CID 134870798) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-(3-bromopropyl)-3-phenyloxirane.

Molecular Properties

Compound Name2-(3-bromopropyl)-3-phenyloxirane
PubChem CID134870798
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-(3-bromopropyl)-3-phenyloxirane
SMILESBrCCCC1OC1c1ccccc1
InChIInChI=1S/C11H13BrO/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2
InChIKeyXIVDBXZZRKEUGP-UHFFFAOYSA-N
XLogP3.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-bromopropyl)-3-phenyloxirane?
The IUPAC name of 2-(3-bromopropyl)-3-phenyloxirane (CID 134870798) is 2-(3-bromopropyl)-3-phenyloxirane.
What is the SMILES notation for 2-(3-bromopropyl)-3-phenyloxirane?
The canonical SMILES for 2-(3-bromopropyl)-3-phenyloxirane is BrCCCC1OC1c1ccccc1.
What is the InChIKey of 2-(3-bromopropyl)-3-phenyloxirane?
The InChIKey is XIVDBXZZRKEUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c12-8-4-7-10-11(13-10)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2.
What are the key properties of 2-(3-bromopropyl)-3-phenyloxirane?
2-(3-bromopropyl)-3-phenyloxirane has a molecular weight of 241.13 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-3-phenyloxirane is sourced from PubChem (CID 134870798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).