(2,4-dibromophenyl) 2-methylidenebutaneperoxoate

C11H10Br2O3 — CID 87108725

IUPAC(2,4-dibromophenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1ccc(Br)cc1Br
InChIInChI=1S/C11H10Br2O3/c1-3-7(2)11(14)16-15-10-5-4-8(12)6-9(10)13/h4-6H,2-3H2,1H3
InChIKeyAKYIDYGSFCYYLS-UHFFFAOYSA-N
MW350.01 g/mol
LogP4.01
Rot. Bonds4

About (2,4-dibromophenyl) 2-methylidenebutaneperoxoate

(2,4-dibromophenyl) 2-methylidenebutaneperoxoate (PubChem CID 87108725) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is (2,4-dibromophenyl) 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name(2,4-dibromophenyl) 2-methylidenebutaneperoxoate
PubChem CID87108725
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Name(2,4-dibromophenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1ccc(Br)cc1Br
InChIInChI=1S/C11H10Br2O3/c1-3-7(2)11(14)16-15-10-5-4-8(12)6-9(10)13/h4-6H,2-3H2,1H3
InChIKeyAKYIDYGSFCYYLS-UHFFFAOYSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenyl) 2-methylidenebutaneperoxoate?
The IUPAC name of (2,4-dibromophenyl) 2-methylidenebutaneperoxoate (CID 87108725) is (2,4-dibromophenyl) 2-methylidenebutaneperoxoate.
What is the SMILES notation for (2,4-dibromophenyl) 2-methylidenebutaneperoxoate?
The canonical SMILES for (2,4-dibromophenyl) 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOc1ccc(Br)cc1Br.
What is the InChIKey of (2,4-dibromophenyl) 2-methylidenebutaneperoxoate?
The InChIKey is AKYIDYGSFCYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-3-7(2)11(14)16-15-10-5-4-8(12)6-9(10)13/h4-6H,2-3H2,1H3.
What are the key properties of (2,4-dibromophenyl) 2-methylidenebutaneperoxoate?
(2,4-dibromophenyl) 2-methylidenebutaneperoxoate has a molecular weight of 350.01 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenyl) 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87108725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).