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

C7H4BrClO3 — CID 104654238

IUPAC(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid
SMILESO=C(O)/C=C(/Cl)c1ccc(Br)o1
InChIInChI=1S/C7H4BrClO3/c8-6-2-1-5(12-6)4(9)3-7(10)11/h1-3H,(H,10,11)/b4-3+
InChIKeyUQFQQEUQBPBZEF-ONEGZZNKSA-N
MW251.46 g/mol
LogP2.71
Rot. Bonds2

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

(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid (PubChem CID 104654238) has the molecular formula C7H4BrClO3 and a molecular weight of 251.46 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid
PubChem CID104654238
Molecular FormulaC7H4BrClO3
Molecular Weight251.46 g/mol
Exact Mass249.90
IUPAC Name(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid
SMILESO=C(O)/C=C(/Cl)c1ccc(Br)o1
InChIInChI=1S/C7H4BrClO3/c8-6-2-1-5(12-6)4(9)3-7(10)11/h1-3H,(H,10,11)/b4-3+
InChIKeyUQFQQEUQBPBZEF-ONEGZZNKSA-N
XLogP2.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.46
LogP ≤ 52.71
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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Related Compounds

5-bromofuran-2-carboxylate
CID 4069229
5-bromofuran-2-carboxamide;hydrochloride
CID 175240071
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
(5-bromofuran-2-yl)-(4-chlorophenyl)methanone
CID 43462859
3-(5-bromofuran-2-yl)but-3-enoic acid
CID 117268810
1-(5-bromofuran-2-yl)-2,2,2-trifluoroethanone
CID 67324487
(2Z,4E)-5-(5-bromofuran-2-yl)-3-methylpenta-2,4-dienoic acid
CID 44631145
S-(4-chlorophenyl) 5-bromofuran-2-carbothioate
CID 21204753
2-amino-1-(5-bromofuran-2-yl)ethanone;hydrochloride
CID 67834737
5-bromo-N-(2,2-dichloro-1-cyanoethenyl)furan-2-carboxamide
CID 17012475
N,N-dibenzyl-5-bromofuran-2-carboxamide
CID 1042531
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid (CID 104654238) is (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid is O=C(O)/C=C(/Cl)c1ccc(Br)o1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid?
The InChIKey is UQFQQEUQBPBZEF-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H4BrClO3/c8-6-2-1-5(12-6)4(9)3-7(10)11/h1-3H,(H,10,11)/b4-3+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid?
(E)-3-(5-bromofuran-2-yl)-3-chloroprop-2-enoic acid has a molecular weight of 251.46 g/mol, XLogP of 2.71, 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)-3-chloroprop-2-enoic acid is sourced from PubChem (CID 104654238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).