2-(3,5-dichlorophenyl)propanal

C9H8Cl2O — CID 54061579

IUPAC2-(3,5-dichlorophenyl)propanal
SMILESCC(C=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl2O/c1-6(5-12)7-2-8(10)4-9(11)3-7/h2-6H,1H3
InChIKeyVNITYDLIRPDRBO-UHFFFAOYSA-N
MW203.07 g/mol
LogP3.30
Rot. Bonds2

About 2-(3,5-dichlorophenyl)propanal

2-(3,5-dichlorophenyl)propanal (PubChem CID 54061579) has the molecular formula C9H8Cl2O and a molecular weight of 203.07 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)propanal.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)propanal
PubChem CID54061579
Molecular FormulaC9H8Cl2O
Molecular Weight203.07 g/mol
Exact Mass202.00
IUPAC Name2-(3,5-dichlorophenyl)propanal
SMILESCC(C=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl2O/c1-6(5-12)7-2-8(10)4-9(11)3-7/h2-6H,1H3
InChIKeyVNITYDLIRPDRBO-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)propanal?
The IUPAC name of 2-(3,5-dichlorophenyl)propanal (CID 54061579) is 2-(3,5-dichlorophenyl)propanal.
What is the SMILES notation for 2-(3,5-dichlorophenyl)propanal?
The canonical SMILES for 2-(3,5-dichlorophenyl)propanal is CC(C=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)propanal?
The InChIKey is VNITYDLIRPDRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O/c1-6(5-12)7-2-8(10)4-9(11)3-7/h2-6H,1H3.
What are the key properties of 2-(3,5-dichlorophenyl)propanal?
2-(3,5-dichlorophenyl)propanal has a molecular weight of 203.07 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)propanal is sourced from PubChem (CID 54061579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).