2-(4-bromophenyl)propanal

C9H9BrO — CID 569059

IUPAC2-(4-bromophenyl)propanal
SMILESCC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3
InChIKeyWJTCCULQAHZZRE-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.75
Rot. Bonds2

About 2-(4-bromophenyl)propanal

2-(4-bromophenyl)propanal (PubChem CID 569059) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)propanal.

Molecular Properties

Compound Name2-(4-bromophenyl)propanal
PubChem CID569059
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name2-(4-bromophenyl)propanal
SMILESCC(C=O)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3
InChIKeyWJTCCULQAHZZRE-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.75
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-(4-bromophenyl)propanal?
The IUPAC name of 2-(4-bromophenyl)propanal (CID 569059) is 2-(4-bromophenyl)propanal.
What is the SMILES notation for 2-(4-bromophenyl)propanal?
The canonical SMILES for 2-(4-bromophenyl)propanal is CC(C=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)propanal?
The InChIKey is WJTCCULQAHZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-7(6-11)8-2-4-9(10)5-3-8/h2-7H,1H3.
What are the key properties of 2-(4-bromophenyl)propanal?
2-(4-bromophenyl)propanal has a molecular weight of 213.07 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)propanal is sourced from PubChem (CID 569059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).