5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one

C12H11BrO2 — CID 44593680

IUPAC5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(c2ccc(Br)cc2)C1C
InChIInChI=1S/C12H11BrO2/c1-7-8(2)12(14)15-11(7)9-3-5-10(13)6-4-9/h3-7,11H,2H2,1H3
InChIKeyWRHLXUQAAKKERL-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.24
Rot. Bonds1

About 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one

5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one (PubChem CID 44593680) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one
PubChem CID44593680
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC(c2ccc(Br)cc2)C1C
InChIInChI=1S/C12H11BrO2/c1-7-8(2)12(14)15-11(7)9-3-5-10(13)6-4-9/h3-7,11H,2H2,1H3
InChIKeyWRHLXUQAAKKERL-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one?
The IUPAC name of 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one (CID 44593680) is 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one is C=C1C(=O)OC(c2ccc(Br)cc2)C1C.
What is the InChIKey of 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one?
The InChIKey is WRHLXUQAAKKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-7-8(2)12(14)15-11(7)9-3-5-10(13)6-4-9/h3-7,11H,2H2,1H3.
What are the key properties of 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one?
5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 267.12 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 44593680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).