3-(4-chlorophenyl)propanal;dihydrochloride

C9H11Cl3O — CID 141114380

IUPAC3-(4-chlorophenyl)propanal;dihydrochloride
SMILESCl.Cl.O=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO.2ClH/c10-9-5-3-8(4-6-9)2-1-7-11;;/h3-7H,1-2H2;2*1H
InChIKeyBLMJHGMEUUEFQV-UHFFFAOYSA-N
MW241.54 g/mol
LogP3.32
Rot. Bonds3

About 3-(4-chlorophenyl)propanal;dihydrochloride

3-(4-chlorophenyl)propanal;dihydrochloride (PubChem CID 141114380) has the molecular formula C9H11Cl3O and a molecular weight of 241.54 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanal;dihydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanal;dihydrochloride
PubChem CID141114380
Molecular FormulaC9H11Cl3O
Molecular Weight241.54 g/mol
Exact Mass239.99
IUPAC Name3-(4-chlorophenyl)propanal;dihydrochloride
SMILESCl.Cl.O=CCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO.2ClH/c10-9-5-3-8(4-6-9)2-1-7-11;;/h3-7H,1-2H2;2*1H
InChIKeyBLMJHGMEUUEFQV-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanal;dihydrochloride?
The IUPAC name of 3-(4-chlorophenyl)propanal;dihydrochloride (CID 141114380) is 3-(4-chlorophenyl)propanal;dihydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)propanal;dihydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)propanal;dihydrochloride is Cl.Cl.O=CCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanal;dihydrochloride?
The InChIKey is BLMJHGMEUUEFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.2ClH/c10-9-5-3-8(4-6-9)2-1-7-11;;/h3-7H,1-2H2;2*1H.
What are the key properties of 3-(4-chlorophenyl)propanal;dihydrochloride?
3-(4-chlorophenyl)propanal;dihydrochloride has a molecular weight of 241.54 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanal;dihydrochloride is sourced from PubChem (CID 141114380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).