4-bromo-3-(2-oxopropyl)benzaldehyde

C10H9BrO2 — CID 118823007

IUPAC4-bromo-3-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1cc(C=O)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-7(13)4-9-5-8(6-12)2-3-10(9)11/h2-3,5-6H,4H2,1H3
InChIKeyQQVOEVKPMDWHCD-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.39
Rot. Bonds3

About 4-bromo-3-(2-oxopropyl)benzaldehyde

4-bromo-3-(2-oxopropyl)benzaldehyde (PubChem CID 118823007) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 4-bromo-3-(2-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-3-(2-oxopropyl)benzaldehyde
PubChem CID118823007
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name4-bromo-3-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1cc(C=O)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-7(13)4-9-5-8(6-12)2-3-10(9)11/h2-3,5-6H,4H2,1H3
InChIKeyQQVOEVKPMDWHCD-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-oxopropyl)benzaldehyde?
The IUPAC name of 4-bromo-3-(2-oxopropyl)benzaldehyde (CID 118823007) is 4-bromo-3-(2-oxopropyl)benzaldehyde.
What is the SMILES notation for 4-bromo-3-(2-oxopropyl)benzaldehyde?
The canonical SMILES for 4-bromo-3-(2-oxopropyl)benzaldehyde is CC(=O)Cc1cc(C=O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-oxopropyl)benzaldehyde?
The InChIKey is QQVOEVKPMDWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7(13)4-9-5-8(6-12)2-3-10(9)11/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-bromo-3-(2-oxopropyl)benzaldehyde?
4-bromo-3-(2-oxopropyl)benzaldehyde has a molecular weight of 241.08 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-oxopropyl)benzaldehyde is sourced from PubChem (CID 118823007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).