1-(5-bromofuran-2-yl)pent-3-yn-1-one

C9H7BrO2 — CID 114964890

IUPAC1-(5-bromofuran-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H7BrO2/c1-2-3-4-7(11)8-5-6-9(10)12-8/h5-6H,4H2,1H3
InChIKeySHFRAZQOSBOZJD-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.64
Rot. Bonds2

About 1-(5-bromofuran-2-yl)pent-3-yn-1-one

1-(5-bromofuran-2-yl)pent-3-yn-1-one (PubChem CID 114964890) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)pent-3-yn-1-one
PubChem CID114964890
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name1-(5-bromofuran-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H7BrO2/c1-2-3-4-7(11)8-5-6-9(10)12-8/h5-6H,4H2,1H3
InChIKeySHFRAZQOSBOZJD-UHFFFAOYSA-N
XLogP2.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)pent-3-yn-1-one?
The IUPAC name of 1-(5-bromofuran-2-yl)pent-3-yn-1-one (CID 114964890) is 1-(5-bromofuran-2-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(5-bromofuran-2-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(5-bromofuran-2-yl)pent-3-yn-1-one is CC#CCC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)pent-3-yn-1-one?
The InChIKey is SHFRAZQOSBOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c1-2-3-4-7(11)8-5-6-9(10)12-8/h5-6H,4H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)pent-3-yn-1-one?
1-(5-bromofuran-2-yl)pent-3-yn-1-one has a molecular weight of 227.06 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)pent-3-yn-1-one is sourced from PubChem (CID 114964890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).