2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal

C11H11Cl2NO — CID 77230472

IUPAC2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C=C(C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-14(2)6-9(7-15)8-3-4-10(12)11(13)5-8/h3-7H,1-2H3
InChIKeyRIUJOCJXBPDUMY-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.09
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal

2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal (PubChem CID 77230472) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal
PubChem CID77230472
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal
SMILESCN(C)C=C(C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-14(2)6-9(7-15)8-3-4-10(12)11(13)5-8/h3-7H,1-2H3
InChIKeyRIUJOCJXBPDUMY-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal (CID 77230472) is 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal is CN(C)C=C(C=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal?
The InChIKey is RIUJOCJXBPDUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-14(2)6-9(7-15)8-3-4-10(12)11(13)5-8/h3-7H,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal?
2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal has a molecular weight of 244.12 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 77230472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).