(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one

C9H9BrO2 — CID 106889481

IUPAC(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1occc1Br
InChIInChI=1S/C9H9BrO2/c1-6(7(2)11)5-9-8(10)3-4-12-9/h3-5H,1-2H3/b6-5+
InChIKeyUGRSOBMWDYRJRQ-AATRIKPKSA-N
MW229.07 g/mol
LogP3.03
Rot. Bonds2

About (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one

(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one (PubChem CID 106889481) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one
PubChem CID106889481
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1occc1Br
InChIInChI=1S/C9H9BrO2/c1-6(7(2)11)5-9-8(10)3-4-12-9/h3-5H,1-2H3/b6-5+
InChIKeyUGRSOBMWDYRJRQ-AATRIKPKSA-N
XLogP3.03
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one (CID 106889481) is (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/c1occc1Br.
What is the InChIKey of (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one?
The InChIKey is UGRSOBMWDYRJRQ-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6(7(2)11)5-9-8(10)3-4-12-9/h3-5H,1-2H3/b6-5+.
What are the key properties of (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one?
(E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one has a molecular weight of 229.07 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromofuran-2-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 106889481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).