(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid

C7H5BrO3 — CID 946089

IUPAC(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyIIMYTCICBUBFJH-DUXPYHPUSA-N
MW217.02 g/mol
LogP2.14
Rot. Bonds2

About (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid

(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid (PubChem CID 946089) has the molecular formula C7H5BrO3 and a molecular weight of 217.02 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
PubChem CID946089
Molecular FormulaC7H5BrO3
Molecular Weight217.02 g/mol
Exact Mass215.94
IUPAC Name(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKeyIIMYTCICBUBFJH-DUXPYHPUSA-N
XLogP2.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 52.14
H-Bond Donors ≤ 51
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)-3-(5-bromofuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid (CID 946089) is (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid?
The InChIKey is IIMYTCICBUBFJH-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid?
(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid has a molecular weight of 217.02 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 946089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).