(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one

C10H9BrO2 — CID 147171845

IUPAC(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(Br)c1O
InChIInChI=1S/C10H9BrO2/c1-7(12)5-6-8-3-2-4-9(11)10(8)13/h2-6,13H,1H3/b6-5+
InChIKeyBXWFKSYSRRWETM-AATRIKPKSA-N
MW241.08 g/mol
LogP2.76
Rot. Bonds2

About (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one

(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one (PubChem CID 147171845) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
PubChem CID147171845
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(Br)c1O
InChIInChI=1S/C10H9BrO2/c1-7(12)5-6-8-3-2-4-9(11)10(8)13/h2-6,13H,1H3/b6-5+
InChIKeyBXWFKSYSRRWETM-AATRIKPKSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.76
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

(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
2-[(E)-3-aminoprop-1-enyl]-6-bromophenol
CID 117328126
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
(E)-4-[2-[dibromo(methyl)-λ4-tellanyl]phenyl]but-3-en-2-one
CID 135051631
methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate
CID 21184755
4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
CID 91593121
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
4-(1,3-benzodioxol-4-yl)but-3-en-2-one
CID 54504381

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one (CID 147171845) is (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one is CC(=O)/C=C/c1cccc(Br)c1O.
What is the InChIKey of (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one?
The InChIKey is BXWFKSYSRRWETM-AATRIKPKSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7(12)5-6-8-3-2-4-9(11)10(8)13/h2-6,13H,1H3/b6-5+.
What are the key properties of (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one?
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one has a molecular weight of 241.08 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 147171845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).