3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one

C9H13BrO2Si — CID 72616544

IUPAC3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one
SMILESCC1=C(Br)C(=O)OC1=C[Si](C)(C)C
InChIInChI=1S/C9H13BrO2Si/c1-6-7(5-13(2,3)4)12-9(11)8(6)10/h5H,1-4H3
InChIKeyXPKHMHMBJKFEPQ-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.97
Rot. Bonds1

About 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one

3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one (PubChem CID 72616544) has the molecular formula C9H13BrO2Si and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one
PubChem CID72616544
Molecular FormulaC9H13BrO2Si
Molecular Weight261.19 g/mol
Exact Mass259.99
IUPAC Name3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one
SMILESCC1=C(Br)C(=O)OC1=C[Si](C)(C)C
InChIInChI=1S/C9H13BrO2Si/c1-6-7(5-13(2,3)4)12-9(11)8(6)10/h5H,1-4H3
InChIKeyXPKHMHMBJKFEPQ-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one?
The IUPAC name of 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one (CID 72616544) is 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one.
What is the SMILES notation for 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one?
The canonical SMILES for 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one is CC1=C(Br)C(=O)OC1=C[Si](C)(C)C.
What is the InChIKey of 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one?
The InChIKey is XPKHMHMBJKFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2Si/c1-6-7(5-13(2,3)4)12-9(11)8(6)10/h5H,1-4H3.
What are the key properties of 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one?
3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one has a molecular weight of 261.19 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-(trimethylsilylmethylidene)furan-2-one is sourced from PubChem (CID 72616544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).