3-bromo-2-propan-2-yl-2H-furan-5-one

C7H9BrO2 — CID 14785092

IUPAC3-bromo-2-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO2/c1-4(2)7-5(8)3-6(9)10-7/h3-4,7H,1-2H3
InChIKeyPUJNDGISCRBQPB-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.85
Rot. Bonds1

About 3-bromo-2-propan-2-yl-2H-furan-5-one

3-bromo-2-propan-2-yl-2H-furan-5-one (PubChem CID 14785092) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is 3-bromo-2-propan-2-yl-2H-furan-5-one.

Molecular Properties

Compound Name3-bromo-2-propan-2-yl-2H-furan-5-one
PubChem CID14785092
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name3-bromo-2-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1OC(=O)C=C1Br
InChIInChI=1S/C7H9BrO2/c1-4(2)7-5(8)3-6(9)10-7/h3-4,7H,1-2H3
InChIKeyPUJNDGISCRBQPB-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-propan-2-yl-2H-furan-5-one?
The IUPAC name of 3-bromo-2-propan-2-yl-2H-furan-5-one (CID 14785092) is 3-bromo-2-propan-2-yl-2H-furan-5-one.
What is the SMILES notation for 3-bromo-2-propan-2-yl-2H-furan-5-one?
The canonical SMILES for 3-bromo-2-propan-2-yl-2H-furan-5-one is CC(C)C1OC(=O)C=C1Br.
What is the InChIKey of 3-bromo-2-propan-2-yl-2H-furan-5-one?
The InChIKey is PUJNDGISCRBQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-4(2)7-5(8)3-6(9)10-7/h3-4,7H,1-2H3.
What are the key properties of 3-bromo-2-propan-2-yl-2H-furan-5-one?
3-bromo-2-propan-2-yl-2H-furan-5-one has a molecular weight of 205.05 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propan-2-yl-2H-furan-5-one is sourced from PubChem (CID 14785092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).