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

C11H12BrNO — CID 5376915

IUPAC(E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyIGZLESKZUATMSD-BQYQJAHWSA-N
MW254.13 g/mol
LogP2.71
Rot. Bonds3

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

(E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 5376915) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID5376915
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyIGZLESKZUATMSD-BQYQJAHWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 5376915) is (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is IGZLESKZUATMSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(4-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 (E)-1-(4-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 5376915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).