1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one

C11H12BrNO — CID 2806204

IUPAC1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-8H,1-2H3
InChIKeyFBICCVMQKCGCST-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.71
Rot. Bonds3

About 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one

1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 2806204) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID2806204
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-8H,1-2H3
InChIKeyFBICCVMQKCGCST-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.71
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

3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylethanesulfonamide
CID 67195903
(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
CID 126063095
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
CID 71346907
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
CID 91422730
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
CID 2801899

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 2806204) is 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is FBICCVMQKCGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-8H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 254.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 2806204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).