(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one

C11H12BrNO2 — CID 175406872

IUPAC(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cccc(Br)c1O
InChIInChI=1S/C11H12BrNO2/c1-13(2)7-6-10(14)8-4-3-5-9(12)11(8)15/h3-7,15H,1-2H3/b7-6+
InChIKeyXZCDAZQWMHWCGV-VOTSOKGWSA-N
MW270.13 g/mol
LogP2.41
Rot. Bonds3

About (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 175406872) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID175406872
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cccc(Br)c1O
InChIInChI=1S/C11H12BrNO2/c1-13(2)7-6-10(14)8-4-3-5-9(12)11(8)15/h3-7,15H,1-2H3/b7-6+
InChIKeyXZCDAZQWMHWCGV-VOTSOKGWSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-(3-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 11608167
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
(E)-3-(dimethylamino)-1-(4-fluoro-2-hydroxy-3-methylphenyl)prop-2-en-1-one
CID 134891846
3-bromo-2-hydroxybenzoic acid
CID 520927
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
1-(3-bromo-2-hydroxyphenyl)-2-hydroxyethanone
CID 19913824
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
CID 147171845

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one (CID 175406872) is (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cccc(Br)c1O.
What is the InChIKey of (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is XZCDAZQWMHWCGV-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-13(2)7-6-10(14)8-4-3-5-9(12)11(8)15/h3-7,15H,1-2H3/b7-6+.
What are the key properties of (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 270.13 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 175406872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).