1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one

C15H16BrNO — CID 2825902

IUPAC1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one
SMILESCN(C)C=CC=CC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO/c1-17(2)12-6-4-3-5-7-15(18)13-8-10-14(16)11-9-13/h3-12H,1-2H3
InChIKeySHBUBKNGMWDNPF-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one

1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one (PubChem CID 2825902) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one
PubChem CID2825902
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one
SMILESCN(C)C=CC=CC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO/c1-17(2)12-6-4-3-5-7-15(18)13-8-10-14(16)11-9-13/h3-12H,1-2H3
InChIKeySHBUBKNGMWDNPF-UHFFFAOYSA-N
XLogP3.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one?
The IUPAC name of 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one (CID 2825902) is 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one?
The canonical SMILES for 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one is CN(C)C=CC=CC=CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one?
The InChIKey is SHBUBKNGMWDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-17(2)12-6-4-3-5-7-15(18)13-8-10-14(16)11-9-13/h3-12H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one?
1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one has a molecular weight of 306.20 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-(dimethylamino)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 2825902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).