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

C17H15Br2NO — CID 102317499

IUPAC(E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C17H15Br2NO/c1-20(2)11-14(12-7-3-5-9-15(12)18)17(21)13-8-4-6-10-16(13)19/h3-11H,1-2H3/b14-11+
InChIKeyWBCMCKCMJLOOJU-SDNWHVSQSA-N
MW409.12 g/mol
LogP5.00
Rot. Bonds4

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

(E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 102317499) has the molecular formula C17H15Br2NO and a molecular weight of 409.12 g/mol. Its IUPAC name is (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID102317499
Molecular FormulaC17H15Br2NO
Molecular Weight409.12 g/mol
Exact Mass406.95
IUPAC Name(E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(/C(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C17H15Br2NO/c1-20(2)11-14(12-7-3-5-9-15(12)18)17(21)13-8-4-6-10-16(13)19/h3-11H,1-2H3/b14-11+
InChIKeyWBCMCKCMJLOOJU-SDNWHVSQSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 55.00
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)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 102317499) is (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(/C(=O)c1ccccc1Br)c1ccccc1Br.
What is the InChIKey of (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is WBCMCKCMJLOOJU-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H15Br2NO/c1-20(2)11-14(12-7-3-5-9-15(12)18)17(21)13-8-4-6-10-16(13)19/h3-11H,1-2H3/b14-11+.
What are the key properties of (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 409.12 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-bis(2-bromophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 102317499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).