4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one

C13H13BrO2 — CID 134970968

IUPAC4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1ccccc1Br
InChIInChI=1S/C13H13BrO2/c1-8-7-11(9(2)13(15)16-8)10-5-3-4-6-12(10)14/h3-6,8,11H,2,7H2,1H3
InChIKeyCYGGADJLGKXMNE-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.42
Rot. Bonds1

About 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one

4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one (PubChem CID 134970968) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one.

Molecular Properties

Compound Name4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one
PubChem CID134970968
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1ccccc1Br
InChIInChI=1S/C13H13BrO2/c1-8-7-11(9(2)13(15)16-8)10-5-3-4-6-12(10)14/h3-6,8,11H,2,7H2,1H3
InChIKeyCYGGADJLGKXMNE-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.42
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 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one?
The IUPAC name of 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one (CID 134970968) is 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one.
What is the SMILES notation for 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one?
The canonical SMILES for 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one is C=C1C(=O)OC(C)CC1c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one?
The InChIKey is CYGGADJLGKXMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-8-7-11(9(2)13(15)16-8)10-5-3-4-6-12(10)14/h3-6,8,11H,2,7H2,1H3.
What are the key properties of 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one?
4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one has a molecular weight of 281.15 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-6-methyl-3-methylideneoxan-2-one is sourced from PubChem (CID 134970968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).