(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one

C12H14BrNO — CID 10587932

IUPAC(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C12H14BrNO/c1-9(14(2)3)8-12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3/b9-8+
InChIKeyHATXBOWGZXQCMO-CMDGGOBGSA-N
MW268.15 g/mol
LogP3.10
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one

(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one (PubChem CID 10587932) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one
PubChem CID10587932
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Br)cc1)N(C)C
InChIInChI=1S/C12H14BrNO/c1-9(14(2)3)8-12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3/b9-8+
InChIKeyHATXBOWGZXQCMO-CMDGGOBGSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Bromoacetophenone
CID 7466
1-(4-Bromophenyl)-3-dimethylaminopropenone
CID 5376915
1-Butanone, 1-(4-bromophenyl)-
CID 78680
1-Propanone, 1-(4-bromophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200186
p-Bromopropiophenone
CID 66312
1-(4-Bromophenyl)butane-1,3-dione
CID 432653
1-(3-Bromophenyl)-3-(dimethylamino)-1-propanone hydrochloride
CID 2939125
1-(4-Bromophenyl)-3-(dimethylamino)-1-propanone
CID 200187
4-(4-Bromophenyl)-4-oxobutanenitrile
CID 13496887
1-(4-Bromophenyl)-2-methylpropan-1-one
CID 15074783
(2E)-1-(3-Bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5714072
3-bromo-5-(4-bromophenyl)-2,6-dimethyl-1H-pyridin-4-one
CID 44531363

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one (CID 10587932) is (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Br)cc1)N(C)C.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one?
The InChIKey is HATXBOWGZXQCMO-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-9(14(2)3)8-12(15)10-4-6-11(13)7-5-10/h4-8H,1-3H3/b9-8+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one has a molecular weight of 268.15 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 10587932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).