(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide

C9H7BrFNO2 — CID 131244536

IUPAC(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(F)cc1O
InChIInChI=1S/C9H7BrFNO2/c10-6-3-5(1-2-9(12)14)8(13)4-7(6)11/h1-4,13H,(H2,12,14)/b2-1+
InChIKeyPWIDVBLNQXNMKN-OWOJBTEDSA-N
MW260.06 g/mol
LogP1.79
Rot. Bonds2

About (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide

(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide (PubChem CID 131244536) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
PubChem CID131244536
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(F)cc1O
InChIInChI=1S/C9H7BrFNO2/c10-6-3-5(1-2-9(12)14)8(13)4-7(6)11/h1-4,13H,(H2,12,14)/b2-1+
InChIKeyPWIDVBLNQXNMKN-OWOJBTEDSA-N
XLogP1.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Selenazolidine-2,4-dione, 5-((5-bromo-2-hydroxyphenyl)methylene)-
CID 6448136
Propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-
CID 42181249
3-Buten-2-one, 4-(5-bromo-2-hydroxyphenyl)-
CID 5077936
3-(5-Bromo-2-hydroxyphenyl)prop-2-enal
CID 13285279
5-Bromo-2-hydroxycinnamaldehyde
CID 73179999
(5Z)-5-(5-bromo-4-fluoro-2-hydroxybenzylidene)-2-(methylthio)thiazol-4(5H)-one
CID 57948440
5-[(5-Bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68629659
4-(5-Bromo-2-hydroxyphenyl)but-3-en-2-one
CID 5548024
(5Z)-5-(5-bromo-2-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 28946386
5-Bromo-3-fluoro-2-hydroxycinnamic acid
CID 53401819
(E)-3-(3,5-difluoro-2-hydroxyphenyl)prop-2-enamide
CID 55265867
(E)-3-(3,6-difluoro-2-hydroxyphenyl)prop-2-enamide
CID 55266346

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide (CID 131244536) is (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide is NC(=O)/C=C/c1cc(Br)c(F)cc1O.
What is the InChIKey of (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The InChIKey is PWIDVBLNQXNMKN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c10-6-3-5(1-2-9(12)14)8(13)4-7(6)11/h1-4,13H,(H2,12,14)/b2-1+.
What are the key properties of (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
(E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide has a molecular weight of 260.06 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 131244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).