5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one

C13H13BrO2 — CID 147721758

IUPAC5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(c2ccccc2)(C(C)Br)OC1=O
InChIInChI=1S/C13H13BrO2/c1-9-8-13(10(2)14,16-12(9)15)11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeyGWSCLOQKUSZCAL-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.17
Rot. Bonds2

About 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one

5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one (PubChem CID 147721758) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one
PubChem CID147721758
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(c2ccccc2)(C(C)Br)OC1=O
InChIInChI=1S/C13H13BrO2/c1-9-8-13(10(2)14,16-12(9)15)11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeyGWSCLOQKUSZCAL-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 74317
CID 74317
CID 11289970
CID 11289970
CID 148324544
CID 148324544
CID 148324545
CID 148324545
CID 148617041
CID 148617041
CID 153021469
CID 153021469
CID 176437
CID 176437
CID 11032082
CID 11032082
CID 11414578
CID 11414578
CID 45483947
CID 45483947
CID 147541433
CID 147541433
CID 156020788
CID 156020788

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one?
The IUPAC name of 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one (CID 147721758) is 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one is C=C1CC(c2ccccc2)(C(C)Br)OC1=O.
What is the InChIKey of 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is GWSCLOQKUSZCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-9-8-13(10(2)14,16-12(9)15)11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3.
What are the key properties of 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one?
5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 281.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-3-methylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 147721758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).