5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one

C12H10Br2O2 — CID 166067151

IUPAC5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CBr)(c2ccccc2Br)OC1=O
InChIInChI=1S/C12H10Br2O2/c1-8-6-12(7-13,16-11(8)15)9-4-2-3-5-10(9)14/h2-5H,1,6-7H2
InChIKeyIENPSAOEOXPOIK-UHFFFAOYSA-N
MW346.02 g/mol
LogP3.54
Rot. Bonds2

About 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one

5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one (PubChem CID 166067151) has the molecular formula C12H10Br2O2 and a molecular weight of 346.02 g/mol. Its IUPAC name is 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one
PubChem CID166067151
Molecular FormulaC12H10Br2O2
Molecular Weight346.02 g/mol
Exact Mass343.90
IUPAC Name5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one
SMILESC=C1CC(CBr)(c2ccccc2Br)OC1=O
InChIInChI=1S/C12H10Br2O2/c1-8-6-12(7-13,16-11(8)15)9-4-2-3-5-10(9)14/h2-5H,1,6-7H2
InChIKeyIENPSAOEOXPOIK-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 53.54
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'}

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Related Compounds

5-(Iodomethyl)-3-methylidene-5-phenyloxolan-2-one
CID 11289970
(5R)-5-(bromomethyl)-3-methylidene-5-phenyloxolan-2-one
CID 148324544
5-(Bromomethyl)-3-methylidene-5-phenyloxolan-2-one
CID 148324545
5-(Bromomethyl)-5-(4-fluorophenyl)-3-methylideneoxolan-2-one
CID 148617041
5-[Bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one
CID 153021469
tert-Butyl 2-bromobenzoate
CID 3804415
(5S,6R)-5-bromo-3'-methylidenespiro[5,7,8,9-tetrahydrobenzo[7]annulene-6,5'-oxolane]-2'-one
CID 156020788
5-(Bromomethyl)-3-methylidene-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
CID 147683506
5-(Bromomethyl)-5-(2-fluorophenyl)-3-methylideneoxolan-2-one
CID 148013348
5-(Bromomethyl)-3-methylidene-5-(3-methylphenyl)oxolan-2-one
CID 148287826
5-(Bromomethyl)-3-methylidene-5-(4-methylphenyl)oxolan-2-one
CID 148356285
5-(Bromomethyl)-3-methylidene-5-(2-methylphenyl)oxolan-2-one
CID 149021369

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one (CID 166067151) is 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one is C=C1CC(CBr)(c2ccccc2Br)OC1=O.
What is the InChIKey of 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one?
The InChIKey is IENPSAOEOXPOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2O2/c1-8-6-12(7-13,16-11(8)15)9-4-2-3-5-10(9)14/h2-5H,1,6-7H2.
What are the key properties of 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one?
5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one has a molecular weight of 346.02 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-(2-bromophenyl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 166067151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).