3-(3,4-dichlorophenyl)-2-methylprop-2-enal

C10H8Cl2O — CID 79331938

IUPAC3-(3,4-dichlorophenyl)-2-methylprop-2-enal
SMILESCC(C=O)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O/c1-7(6-13)4-8-2-3-9(11)10(12)5-8/h2-6H,1H3
InChIKeyDJABDXBOTRPBPM-UHFFFAOYSA-N
MW215.08 g/mol
LogP3.60
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-2-methylprop-2-enal

3-(3,4-dichlorophenyl)-2-methylprop-2-enal (PubChem CID 79331938) has the molecular formula C10H8Cl2O and a molecular weight of 215.08 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-methylprop-2-enal
PubChem CID79331938
Molecular FormulaC10H8Cl2O
Molecular Weight215.08 g/mol
Exact Mass214.00
IUPAC Name3-(3,4-dichlorophenyl)-2-methylprop-2-enal
SMILESCC(C=O)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O/c1-7(6-13)4-8-2-3-9(11)10(12)5-8/h2-6H,1H3
InChIKeyDJABDXBOTRPBPM-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(3,4-dichlorophenyl)-2-methylprop-2-enal?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-methylprop-2-enal (CID 79331938) is 3-(3,4-dichlorophenyl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-methylprop-2-enal?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-methylprop-2-enal is CC(C=O)=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-methylprop-2-enal?
The InChIKey is DJABDXBOTRPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O/c1-7(6-13)4-8-2-3-9(11)10(12)5-8/h2-6H,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-methylprop-2-enal?
3-(3,4-dichlorophenyl)-2-methylprop-2-enal has a molecular weight of 215.08 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-methylprop-2-enal is sourced from PubChem (CID 79331938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).