2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one

C9H11BrO2 — CID 11107174

IUPAC2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one
SMILESC=C(Br)CC1(C)OC(C)=CC1=O
InChIInChI=1S/C9H11BrO2/c1-6(10)5-9(3)8(11)4-7(2)12-9/h4H,1,5H2,2-3H3
InChIKeyQXOJRHQQDNTBQO-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.55
Rot. Bonds2

About 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one

2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one (PubChem CID 11107174) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one
PubChem CID11107174
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one
SMILESC=C(Br)CC1(C)OC(C)=CC1=O
InChIInChI=1S/C9H11BrO2/c1-6(10)5-9(3)8(11)4-7(2)12-9/h4H,1,5H2,2-3H3
InChIKeyQXOJRHQQDNTBQO-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one?
The IUPAC name of 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one (CID 11107174) is 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one.
What is the SMILES notation for 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one?
The canonical SMILES for 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one is C=C(Br)CC1(C)OC(C)=CC1=O.
What is the InChIKey of 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one?
The InChIKey is QXOJRHQQDNTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6(10)5-9(3)8(11)4-7(2)12-9/h4H,1,5H2,2-3H3.
What are the key properties of 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one?
2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one has a molecular weight of 231.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enyl)-2,5-dimethylfuran-3-one is sourced from PubChem (CID 11107174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).