(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid

C9H6BrIO2 — CID 131238070

IUPAC(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(I)c(Br)c1
InChIInChI=1S/C9H6BrIO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyHASFTGMQMFAYPY-DUXPYHPUSA-N
MW352.95 g/mol
LogP3.15
Rot. Bonds2

About (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid

(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid (PubChem CID 131238070) has the molecular formula C9H6BrIO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
PubChem CID131238070
Molecular FormulaC9H6BrIO2
Molecular Weight352.95 g/mol
Exact Mass351.86
IUPAC Name(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(I)c(Br)c1
InChIInChI=1S/C9H6BrIO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyHASFTGMQMFAYPY-DUXPYHPUSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid
CID 175117847
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
(E)-3-(3-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 171001304
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
CID 54226323
(E)-3-(4-bromo-3-fluoro-5-iodophenyl)prop-2-enoic acid
CID 171001408
(E)-3-[3-bromo-4-[methyl(pentan-3-yl)amino]phenyl]prop-2-enoic acid
CID 114062940

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid (CID 131238070) is (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(I)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid?
The InChIKey is HASFTGMQMFAYPY-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6BrIO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid?
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid has a molecular weight of 352.95 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 131238070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).