1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

C11H11Cl2NO — CID 2805156

IUPAC1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3
InChIKeyABRRTQJUYQGWLY-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.25
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one

1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 2805156) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID2805156
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3
InChIKeyABRRTQJUYQGWLY-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 53.25
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 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 2805156) is 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is ABRRTQJUYQGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-14(2)6-5-11(15)8-3-4-9(12)10(13)7-8/h3-7H,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one?
1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 244.12 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 2805156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).