3-(2,3,6-trichlorophenyl)prop-2-enal

C9H5Cl3O — CID 169460091

IUPAC3-(2,3,6-trichlorophenyl)prop-2-enal
SMILESO=CC=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3O/c10-7-3-4-8(11)9(12)6(7)2-1-5-13/h1-5H
InChIKeyUOXPUXCLLAHGKS-UHFFFAOYSA-N
MW235.50 g/mol
LogP3.86
Rot. Bonds2

About 3-(2,3,6-trichlorophenyl)prop-2-enal

3-(2,3,6-trichlorophenyl)prop-2-enal (PubChem CID 169460091) has the molecular formula C9H5Cl3O and a molecular weight of 235.50 g/mol. Its IUPAC name is 3-(2,3,6-trichlorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,3,6-trichlorophenyl)prop-2-enal
PubChem CID169460091
Molecular FormulaC9H5Cl3O
Molecular Weight235.50 g/mol
Exact Mass233.94
IUPAC Name3-(2,3,6-trichlorophenyl)prop-2-enal
SMILESO=CC=Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3O/c10-7-3-4-8(11)9(12)6(7)2-1-5-13/h1-5H
InChIKeyUOXPUXCLLAHGKS-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(2,3,6-trichlorophenyl)prop-2-enal?
The IUPAC name of 3-(2,3,6-trichlorophenyl)prop-2-enal (CID 169460091) is 3-(2,3,6-trichlorophenyl)prop-2-enal.
What is the SMILES notation for 3-(2,3,6-trichlorophenyl)prop-2-enal?
The canonical SMILES for 3-(2,3,6-trichlorophenyl)prop-2-enal is O=CC=Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3,6-trichlorophenyl)prop-2-enal?
The InChIKey is UOXPUXCLLAHGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O/c10-7-3-4-8(11)9(12)6(7)2-1-5-13/h1-5H.
What are the key properties of 3-(2,3,6-trichlorophenyl)prop-2-enal?
3-(2,3,6-trichlorophenyl)prop-2-enal has a molecular weight of 235.50 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trichlorophenyl)prop-2-enal is sourced from PubChem (CID 169460091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).